Publications

155. Hakami MA, Alotaibi BS, Alkhalil SS, Anwar S, Jairajpuri DS, Hazazi A, Alsulami MO, Jawaid T, Yadav DK*, Almasoudi HH. Exploring the promising potential of noscapine for cancer and neurodegenerative disease therapy through inhibition of integrin-linked kinase-1. Int J Biol Macromol. 2024 Feb 15;262(Pt 2):130146. doi: 10.1016/j.ijbiomac.2024.130146. PubMed     PDF

154. Shamsi A, Shahwan M, Anwar S, Ashames A, Khan MS, Yadav DK. Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases. J Mol Model. 2024 May 16;30(6):170. doi: 10.1007/s00894-024-05967-4. PubMed PDF

153. Alshaghdali K,  Alharazi T, Rezgui R, Acar T, Aljerwan RF, Altayyar A, Tasleem M, Saeed M, Yadav DK, Saeed A. Identification and evaluation of putative type 2 diabetes mellitus inhibitors derived from Cichorium intybus. Journal of Molecular Structure, Volume 1306, 15 June 2024, 137629. doi.org/10.1016/j.molstruc.2024.137629. PDF

152. Sharma R, Sharma R, Yadav L, Sahu NK, Mathur M, Yadav DK, Pratap R, Abuyousef F, Ippagunta SK, Saleh N, Coghi P, Chaudhary S. Chemo-/Regio-Selective Ultrasound-Assisted Synthesis of New Spirooxindole-Pyrrolidines/Spirooxindole-Pyrrolizines: Synthesis, Antimicrobial and Antitubercular Activities, SAR and in silico Studies, Journal of Molecular Structure (2024), 138377, doi: https://doi.org/10.1016/j.molstruc.2024.138377.  Link     

151. Shamsi A, Khan MS, Altwaijry N, Hassan N, Shahwan M, Yadav DK. Targeting PDE4A for therapeutic potential: exploiting drug repurposing approach through virtual screening and molecular dynamics. J Biomol Struct Dyn. 2024 Jan 29:1-13. doi: 10.1080/07391102.2024.2308764. PubMed 

150. Khan I, Anwar N, Khan MS, Yadav DK, Shamsi S, Shamsi A. In vitro and Ex vivo study targeting the development of a Lavandula stoechas L.(Ustukhuddūs) loaded Unani Transdermal patch: Implication of Unani Medicine in the treatment of Nisyan (Dementia). Heliyon, 2024, doi.org/10.1016/j.heliyon.2024.e25284. PubMed PDF

149. Jairajpuri DS, Mohammad T, Hussain A, Alajmi MF, Yadav DK*, Hassan MI. Identification of High-Affinity Inhibitors of TANK-Binding Kinase 1 (TBK1): A Promising Frontier for Controlling Inflammatory Signaling in Cancer. Discovery Medicine. 2024, 36(180): 129-139. doi.org/10.24976/Discov.Med.202436180.12. PubMed PDF

148. Mohammad T., Hussain A., Alajmi MF., Hasan S., Yadav DK*., Hassan MI. Identifying potential inhibitors of phosphatidylinositol 4,5-bisphosphate 3-kinase: Molecular dynamic insights into the interaction and inhibitory mechanism Author links open overlay panel. Chemical Physics Impact Volume 8, June 2024, 100458.doi.org/10.1016/j.chphi.2024.100458 Link PDF

147. Furkan M, Khan MS, Shahwan M, Hassan N, Yadav DK, Anwar S, Khan RH, Shamsi A. Identifying repurposed drugs as potential inhibitors of Apolipoprotein E: A bioinformatics approach to target complex diseases associated with lipid metabolism and neurodegeneration. Int J Biol Macromol. 2024 Jan 2:129167. doi: 10.1016/j.ijbiomac.2023.129167. PMID: 38176507. PubMed 

146. Alharbi B, Alnajjar LI, Alhassan HH, Khan S, Jawaid T, Abdullaev BS, Alshammari N, Yadav DK, Adnan M, Shamsi A. Identification of mitogen-activated protein kinase 7 inhibitors from natural products: Combined virtual screening and dynamic simulation studies. J Mol Recognit. 2024 Jan;37(1):e3067. doi: 10.1002/jmr.3067. PubMed PDF

145. Shamsi A, Furkan M, Khan RH, Khan MS, Shahwan M, Yadav DK*. Comprehensive insight into the molecular interaction of rutin with human transferrin: Implication of natural compounds in neurodegenerative diseases. Int J Biol Macromol. 2023 Aug 30;253(Pt 1):126643. doi: 10.1016/j.ijbiomac.2023.126643. Epub ahead of print. PubMed PDF 

144. Alam A, Khan MS, Mathur Y, Sulaimani MN, Farooqui N, Ahmad SF, Nadeem A, Yadav DK*,  Mohammad T. Structure-based identification of potential inhibitors of ribosomal protein S6 kinase 1, targeting cancer therapy: a combined docking and molecular dynamics simulations approach. Journal of Biomolecular Structure and Dynamics 2023. doi.org/10.1080/07391102.2023.2228912. PubMed PDF

143. Singh DD, Kim Y, Choi SH, Han I, Yadav DK*. Clinical Significance of MicroRNAs, Long Non-Coding RNAs, and CircRNAs in Cardiovascular Diseases. Cells 2023, 12(12), 1629; https://doi.org/10.3390/cells12121629. PubMed PDF

142. Jairajpuri DS, Mohammad T, Hussain A, Amir S, Fatima U, AlAjmi MF, Yadav DK*, Hassan MI. An integrated docking and molecular dynamics simulation approach to discover potential inhibitors of activin receptor-like kinase 1. J Mol Recognit. 2023 Dec 6:e3069. doi: 10.1002/jmr.3069. PubMed PDF

141. Shahwan M, Anwar S, Yadav DK, Khan MS, Shamsi AExperimental and Computational Insights into the Molecular Interactions between Human Transferrin and Apigenin: Implications of Natural Compounds in Targeting Neuroinflammation. ACS Omega 2023, doi.org/10.1021/acsomega.3c06799.Link PDF

140. Khan MS., Shahwan M., Anwar S., Yadav DK., Shamsi A. Experimental and computational investigation of the binding mechanism of thymol with human transferrin: Importance of dietary phytochemicals in Alzheimer’s disease therapeutics. Journal of Molecular Liquids. Volume 390, Part A, 15 November 2023, 123076. doi.org/10.1016/j.molliq.2023.123076.  Link PDF

139. Khan MS, Mohammad HA, Shahwan M, Yadav DK, Anwar S, Shamsi A. Identifying Phosphodiesterase-5 Inhibitors with Drug Repurposing Approach: Implications in Vasodysfunctional Disorders. ChemistryOpen. 2024 May;13(5):e202300196. doi: 10.1002/open.202300196. PubMed PDF

138. Sharma R, Tiwari MK, Nasim AA, Yadav DK, Coghi P, Wong VKW, Chaudhary S. Artemisinin-inspired novel functionalized aryloxy-arylvinyl-1, 2, 4-trioxanes as potent anticancer agents: Design, synthesis, bioevaluation, SAR and in silico studies. Journal of Molecular Structure, 2023, 1288, 135707. PubMed PDF

137. Khan MS, Furkan M, Shahwan M, Yadav DK, Anwar S, Khan RH, Shamsi A. Investigating molecular interactions between human transferrin and resveratrol through a unified experimental and computational approach: Role of natural compounds in Alzheimer's disease therapeutics. Amino Acids. 2023 Nov 5. doi: 10.1007/s00726-023-03355-5. PubMed PDF

136. Singh DD, Lee H-J, Yadav DK*. Recent Clinical Advances on Long Non-Coding RNAs in Triple-Negative Breast Cancer. Cells. 2023; 12(4):674. https://doi.org/10.3390/cells12040674 PubMed PDF

135. Singh DD, Han I, Choi E-H, Yadav DK*. A Clinical Update on SARS-CoV-2: Pathology and Development of Potential Inhibitors. Current Issues in Molecular Biology. 2023; 45(1):400-433. https://doi.org/10.3390/cimb45010028.  PubMed PDF

134. Ahmad A, Tiwari RK, Saeed M, Al-Amrah H, Han I, Choi E-H, Yadav DK*, Ansari IA (2023), Carvacrol instigates intrinsic and extrinsic apoptosis with abrogation of cell cycle progression in cervical cancer cells: Inhibition of Hedgehog/GLI signaling cascade. Front. Chem. 10:1064191. doi: 10.3389/fchem.2022.1064191. PubMed PDF

133. Faruqui T, Khan MS, Akhter Y, Khan S, Rafi Z, Saeed M, Han I, Choi E-H, Yadav DK*. RAGE Inhibitors for Targeted Therapy of Cancer: A Comprehensive Review. Int. J. Mol. Sci. 2023, 24, 266.  PubMed PDF

132. Kaur R, Sharma N, Bansal V, Reenu R, Yadav DK, Gupta A, Mahato DK. Assessing the Protein-Ligand Interaction and Thermally Induced Quality Changes in Tomato-Based Pineapple Beverage. Beverages. 2023; 9(1):12. https://doi.org/10.3390/beverages9010012 Link

131. Hassan MI, Anjum D, Mohammad T, Alam M, Khan MS, Shahwan M, Shamsi A, Yadav DK*. Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy. J Biomol Struct Dyn. 2022 Dec 10:1-11. PubMed PDF

130. Singh DD., Lee HJ., Yadav DK*. Clinical Updates on Tyrosine Kinase Inhibitors in HER2-Positive Breast Cancer. Front. Pharmacol. 2022, doi: 10.3389/fphar.2022.1089066.  PubMed PDF

129. Singh DD, Shati AA, Alfaifi MY, Elbehairi SEI, Han I, Choi E-H, Yadav DK*. Development of Dementia in Type 2 Diabetes Patients: Mechanisms of Insulin Resistance and Antidiabetic Drug Development. Cells. 2022; 11(23):3767. PubMed PDF

128. Yadav DK*. Editorial: Kinase inhibitors in cancer therapy. Front Cell Dev Biol. 2022 Oct 31;10:1020297. doi: 10.3389/fcell.2022.1020297. Pubmed PDF

127. Tasleem M, Shoaib A, Shammary AA, Abdelgadir A, Alsamar Z, Jamal QMS, Alrehaily A, Bardcki F, Sulieman AME, Upadhyay TK, Ansari IA, Lai D, Badroui R, Yadav DK*, Saeed M. Computational analysis of PTP-1B site-directed mutations and their structural binding to potential inhibitors. Cellular and Molecular Biology. 2022, 68(7): 75-84. doi.org/10.14715/cmb/2022.68.7.13 PubMed PDF

126. Han I, Mumtaz S, Ashokkumar S, Yadav DK, Choi EH. Review of Developments in Combating COVID-19 by Vaccines, Inhibitors, Radiations, and Nonthermal Plasma. Curr Issues Mol Biol. 2022 Nov 15;44(11):5666-5690. PubMed PDF

125. Bal S, Sharangi AB, Upadhyay TK, Khan F, Pandey P, Siddiqui S, Saeed M, Lee HJ, Yadav DK*. Biomedical and Antioxidant Potentialities in Chilli: Perspectives and Way Forward. Molecules. 2022 Sep 27;27(19):6380. PubMed PDF

124. Kaur H, Kaur K, Singh A, Bedi N, Singh B, Alturki MS, Aldawsari MF, Almalki AH, Haque S, Lee HJ, Yadav DK, Arora S. Frankincense oil-loaded nanoemulsion formulation of paclitaxel and erucin: A synergistic combination for ameliorating drug resistance in breast cancer: In vitro and in vivo study. Front Pharmacol. 2022 Oct 18;13:1020602. doi: 10.3389/fphar.2022.1020602. PubMed PDF

123. Almeleebia TM, Ahamad S, Ahmad I, Alshehri A, Alkhathami AG, Alshahrani MY, Asiri MA, Saeed A, Siddiqui JA, Yadav DK*, Saeed M. Identification of PARP12 Inhibitors By Virtual Screening and Molecular Dynamics Simulations. Front Pharmacol. 2022;13:847499. doi: 10.3389/fphar.2022.847499. PubMed PDF

122. Srivastava A., Kataria A., Yadav DK., Choi EH. Interplay of alpha-synuclein pathology and gut microbiome in Parkinson’s disease. Human-Gut Microbiome Establishment and Interactions Developments in Microbiology 2022, Pages 159-178. 2022, doi.org/10.1016/B978-0-323-91313-3.00003-9. PDF

121. Shamsi A, DasGupta D, Alhumaydhi FA, Khan MS, Alsagaby SA, Al Abdulmonem W, Hassan MI, Yadav DK. Inhibition of MARK4 by serotonin as an attractive therapeutic approach to combat Alzheimer's disease and neuroinflammation. RSC Med Chem. 2022 Apr 20;13(6):737-745 PubMed PDF

120. Upadhyay TK, Trivedi R, Khan F, Al-Keridis LA, Pandey P, Sharangi AB, Alshammari N, Abdullah NM, Yadav DK*, Saeed M. In vitro elucidation of antioxidant, antiproliferative, and apoptotic potential of yeast-derived β-1,3-glucan particles against cervical cancer cells. Front Oncol. 2022 Aug 18;12:942075. doi: 10.3389/fonc.2022.942075.  PubMed

119. Alshehri A, Ahmad A, Tiwari RK, Ahmad I, Alkhathami AG, Alshahrani MY, Asiri MA, Almeleebia TM, Saeed M, Yadav DK*, Ansari IA. In Vitro Evaluation of Antioxidant, Anticancer, and Anti-Inflammatory Activities of Ethanolic Leaf Extract of Adenium obesum. Front Pharmacol. 2022 Jul 19;13:847534. PubMed PDF

118. Adnan M, Jairajpuri DS, Chaddha M, Khan MS, Yadav DK*, Mohammad T, Elasbali AM, Abu Al-Soud W, Hussain Alharethi S, Hassan MI. Discovering Tuberosin and Villosol as Potent and Selective Inhibitors of AKT1 for Therapeutic Targeting of Oral Squamous Cell Carcinoma. J Pers Med. 2022 Jun 30;12(7):1083. doi: 10.3390/jpm12071083.. PubMed PDF

117. Yadav DK*. Recent Advances in Small Molecule Medicinal Chemistry to Treat Human Diseases: Part V, Current Topics in Medicinal Chemistry, 2022(10): 834, DOI: 10.2174/156802662210220527152136 (Editorial) PubMed

116. Saeed M, Tasleem M, Shoaib A, Alabdallah NM, Alam MJ, Asmar ZE, Jamal QMS, Bardakci F, Ansari IF, Ansari MJ, Wang F, Badraoui R, Yadav Yadav*. Investigation of antidiabetic properties of shikonin by targeting aldose reductase enzyme: In silico and in vitro studies. Biomedicine  &  Pharmacotherapy, 2022, doi.org/10.1016/j.biopha.2022.112985. PubMed PDF

115. Yang C., Alam A, Alhumaydhi FA, Khan MS, Al-sagaby SA, Abdulmonem WA, MI, Shamsi A, Bano B, Yadav DK*. Bioactive Phytoconstituents as Potent Inhibitors of Tyrosine-Protein Kinase Yes (YES1): Implications in Anticancer Therapeutics. Molecules, 2022. PubMed PDF

114. Choudhury A, Mohammad T, Anjum F, Shafie A, Singh IK, Abdullaev B, Pasupuleti VR, Adnan M, Yadav DK*, Hassan MI. Comparative analysis of web-based programs for single amino acid substitutions in proteins. PLoS One. 2022 May 4;17(5):e0267084. doi: 10.1371/journal.pone.0267084. PubMed PDF

113. Alam M, Hasan GM, Ansari MM, Sharma R, Yadav DK*, Hassan MI. Therapeutic implications and clinical manifestations of thymoquinone. Phytochemistry. 2022 Apr 23:113213. doi: 10.1016/j.phytochem.2022.113213. PMID: 35472482. PubMed PDF

112. Yousuf M, Ali A, Khan P, Anjum F, Elasbali AM, Islam A, Yadav DK*, Shafie A, Mohd Q, Haque R,Hassan MD. Insights into the Antibacterial Activity of Prolactin-Inducible Protein against the Standard and Environmental MDR Bacterial Strains. Microorganisms 2022, 10(3), 597. PubMed PDF

111. Khan MS, Shahwan M, Shamsi A, Alhumaydhi FA, Alsagaby SA, Al Abdulmonem W, Abdullaev B, Yadav DK*. Elucidating the Interactions of Fluoxetine with Human Transferrin Employing Spectroscopic, Calorimetric, and In Silico Approaches: Implications of a Potent Alzheimer's Drug. ACS Omega. 2022 Mar 2;7(10):9015-9023. PubMed PDF

110. Noor S, Mohammad T, Rub MA, Raza A, Azum N, Yadav DK*, Hassan MI, Asiri AM. Biomedical features and therapeutic potential of rosmarinic acid. Arch Pharm Res. 2022 Apr 7. doi: 10.1007/s12272-022-01378-2.PubMed PDF

109. Patel M, Patel K, Al-Keridis LA, Alshammari N, Badraoui R, Elasbali AM, Al-Soud WA, Hassan MD, Yadav DK*, Adnan M. Cadmium-Tolerant Plant Growth-Promoting Bacteria Curtobacterium oceanosedimentum Improves Growth Attributes and Strengthens Antioxidant System in Chili (Capsicum frutescens). Sustainability 2022, 14(7), 4335; doi.org/10.3390/su14074335. Link PDF

108. Khan S, Alhumaydhi FA, Khan MS, Abdulmonem WA, Hassang IH, Shami A, Yadav DK*. Exploring binding mechanism of naringenin to human transferrin using combined spectroscopic and computational methods: Towards therapeutic targeting of neurodegenerative diseases. Journal of Molecular Liquids. 2022, dio.org/10.1016/j.molliq.2022.119001 Link PDF

107. Ng JPL, Tiwari MK, Nasim AA, Zhang RL, Qu Y, Sharma R, Law BYK, Yadav DK*, Chaudhary S, Coghi P, Wong VKW. Biological Evaluation in Resistant Cancer Cells and Study of Mechanism of Action of Arylvinyl-1,2,4-Trioxanes. Pharmaceuticals (Basel). 2022 Mar 16;15(3):360. PubMed PDF

106. Anjum F, Mohammad T, Asrani P, Shafie A, Singh S, Yadav DK*, Uversky VN, Hassan MI. Identification of intrinsically disorder regions in non-structural proteins of SARS-CoV-2: New insights into drug and vaccine resistance. Mol Cell Biochem. 2022 Feb 24:1–13. PubMed PDF

105. Yousuf M, Shamsi A, Anjum F, Shafie A, Islam A, Haque QMR, Elasbali AM, Yadav DK*, Hassan MI. Effect of pH on the structure and function of cyclin-dependent kinase 6. PLoS One. 2022 Feb 11;17(2):e0263693. doi: 10.1371/journal.pone.0263693. PubMed PDF 

104. Habib I, Anjum F, Mohammad T, Sulaimani MN, Shafie A, Almehmadi M, Yadav DK*, Sohal SS, Hassan MI. Differential gene expression and network analysis in head and neck squamous cell carcinoma. Mol Cell Biochem. 2022 Feb 10. doi: 10.1007/s11010-022-04379-3. PubMed PDF 

103. Anjuma F, Sulaimani MN, Shafie A, Mohammad T, Ashraf GM, Bilgrami AL, Alhumaydh FA, Alsagaby SA, Yadav DK*, Hassan MD. Bioactive phytoconstituents as potent inhibitors of casein kinase-2: dual implications in cancer and COVID-19 therapeutics, RSC Advances. Feb 2022, DOI: 10.1039/d1ra09339h. PubMed PDF

102. Singh DD, Sharma A, Lee HJ, Yadav DK*. SARS-CoV-2: Recent Variants and Clinical Efficacy of Antibody-Based Therapy. Front Cell Infect Microbiol. 2022 Feb 14;12:839170. PubMed PDF

101. Badraoui R, Saoudi M, Hamadou WS, Elkahoui S, Siddiqui AJ, Alam JM, Jamal A, Adnan M, Suliemen AME, Alreshidi MM, Yadav DK, Naïli H, Ben-Nasr H. Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants. Pharmaceuticals (Basel). 2022 Jan 22;15(2):129. PubMed PDF 

100. Alam M, Ali S, Ashraf GM, Bilgrami AL, Yadav DK*, Hassan MI. Epigallocatechin 3-gallate: From green tea to cancer therapeutics. Food Chem. 2022 Jan 11;379:132135. PubMed PDF 

99. Pandey P, Sahoo R, Singh K, Pati S, Mathew J, Pandey AC, Kant R, Han I, Choi EH, Dwivedi GR, Yadav DK*. Drug Resistance Reversal Potential of Nanoparticles/Nanocomposites via Antibiotic's Potentiation in Multi Drug Resistant P. aeruginosa. Nanomaterials (Basel). 2021 Dec 30;12(1):117. PubMed PDF 

98. Shamsi A, Shahwan M, Khan M.S., Alhumaydhi F.A.,  Alsagaby S. A., Abdulmonem W.A., Abdullaev B, Yadav D.K*. Mechanistic Insight into Binding of Huperzine A with Human Serum Albumin: Computational and Spectroscopic Approaches. molecules 2022 Molecules 2022, 27(3), 797. PubMed PDF 

97. Naqvi AAT, Anjum F, Shafie A, Badar S, Elasbali AM, Yadav DK*, Hassan MI. Investigating host-virus interaction mechanism and phylogenetic analysis of viral proteins involved in the pathogenesis. PLoS One. 2021 Dec 16;16(12):e0261497 PubMed PDF 

96. Yadav DK*. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases-Part IV 2021, Curr Top Med Chem 21 (31): 2778 - 2778 (Editorial) PubMed PDF 

95. Shafie A, Khan S, Zehra, Mohammad T, Anjum F, Hasan GM, Yadav Yadav*, Hassan MI. Identification of Phytoconstituents as Potent Inhibitors of Casein Kinase-1 Alpha Using Virtual Screening and Molecular Dynamics Simulations. Pharmaceutics 2021, 13(12), 2157; doi.org/10.3390/ pharmaceutics 13122157 PubMed PDF 

94. Yadav DK*. Potential therapeutic strategies of phytochemicals in neurodegenerative disorders. Curr Top Med Chem. 2021, 21, 2814-2838 PubMed PDF 

93.  Alam M, Ali S, Ahmed S, Elasbali AM, dnan M, Islam A, Hassan MI, Yadav DK*. Therapeutic Potential of Ursolic Acid in Cancer and Diabetic Neuropathy Diseases.Int. J. Mol. Sci. 2021, 22(22), 12162 PubMed PDF

92.  Shyamlal BRK, Mathur M, Yadav DK, Mashevskaya IV, El-Shazly M, Saleh N, Chaudhary S. Discovery of Natural Product Inspired 3-Phenyl-1H-isochromen-1-ones as Highly Potent Antioxidant and Antiplatelet Agents: Design, Synthesis, Biological Evaluation, SAR and in silico Studies. Curr Pharm Des. 2021 Nov 15. doi: 10.2174/1381612827666211116102031 PubMed 

91. Singh DD, Praveen A, Yadav DK*. SARS-CoV-2: Emergence of new variants and Effectiveness of vaccines. Front. Cell. Infect. Microbiol. 2021, doi: 10.3389/fcimb.2021.777212 PubMed  PDF

90. Singh DD, Praveen A, Yadav DK*. Role of PARP in TNBC: Mechanism of Inhibition, Clinical Applications, and Resistance. Biomedicines 2021, 9(11), 1512 PubMed PDF

89. Yadav DK*, Singh DD, Han I, Kumar Y, Choi EH. Current Potential Therapeutic Approaches against SARS-CoV-2: A Review. Biomedicines 2021, 9, 1620 PubMed PDF

88. Kumar D, Yadav DK*, Hassan I. Topical insights into the post-approval controversies of Aducanumab. Front. Pharmacol. doi: 10.3389/fphar.2021.787303. PubMed PDF

87. Noor S, Mohammad T, Ashraf GM, Farhat J, Bilgrami AL, Eapen MS, Sohal SS, Yadav DK*, Hassan MI. Mechanistic insights into the role of serum-glucocorticoid kinase 1 in diabetic nephropathy: A systematic review. Int J Biol Macromol. 2021 Oct 26:S0141-8130(21)02322-9. PubMed PDF

86. Shafie A, Khan S, Batra S, Anjum F, Mohammad T, Alam S, Yadav DK*, Islam A, Hassan MI. Investigating single amino acid substitutions in PIM1 kinase: A structural genomics approach. PLoS One. 2021 Oct 22;16(10):e0258929. PubMed PDF

85. Waseem R, Anwar S, Khan S, Shamsi A, Hassan MI, Anjum F, Shafie A, Islam A, Yadav DK*. MAP/Microtubule Affinity Regulating Kinase 4 Inhibitory Potential of Irisin: A New Therapeutic Strategy to Combat Cancer and Alzheimer's Disease. Int J Mol Sci. 2021 Oct 12;22(20):10986. PubMed PDF

84. Rana R, Rathi V, Chauhan K, Jain K, Chhabra SS, Acharya R, Kalra SK, Gupta A, Jain S, Ganguly NK, Yadav DK*. Exploring the role of epidermal growth factor receptor variant III in meningeal tumors. PLoS One. 2021 Sep 28;16(9):e0255133. PubMed PDF

83. Yadav DK*. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases-Part III 2021, Curr Top Med Chem 21(17): 1517- 518 (Editorial) PubMed PDF 

82. Alam M, Ali S, Mohammad T, Hasan GM, Yadav DK*, Hassan MI. B Cell Lymphoma 2: A Potential Therapeutic Target for Cancer Therapy. Int. J. Mol. Sci. 2021, 22(19), 10442 PubMed PDF

81. Mohammad T,  Choudhury A,  Habib I,  Asrani P, Mathur Y,  Umair M, Anjum F,  Shafie A,  Yadav DK*, Hassan MI. Genomic variations in the structural proteins of SARS-CoV-2 and their deleterious impact on pathogenesis: A comparative genomics approach. Front. Cell. Infect. Microbiol.  2021, DIO: 10.3389/fcimb.2021.765039 PubMed PDF

80. Singh DD, Verma R, Tripathi SK, Sahu R, Trivedi P. Yadav DK. Breast Cancer Transcriptional Regulatory Network Reprogramming by using the CRISPR/Cas9 system: An Oncogenetics Perspective. Curr Top Med Chem. 2021, DOI: 10.2174/1568026621666210902120754. PubMed

79. Dwivedi GR, Rai R, Pratap R, Singh K, Pati S, Sahu SN, Kant R, Darokar MP, Yadav DK*. Drug resistance reversal potential of multifunctional thieno[3,2-c]pyran via potentiation of antibiotics in MDR P. aeruginosa. Biomed Pharmacother. 2021,142:112084.  PubMed PDF

78. Singh DD, Yadav DK*. TNBC: Potential Targeting of Multiple Receptors for a Therapeutic Breakthrough, Nanomedicine and Immunotherapy. Biomedicines 2021, 9(8), 876. PubMed PDF

77. Tiwari MK, Coghi P, Agrawal P, Yadav DK, Yang LJ, Congling Q, Sahal D, Wai Wong VK, Chaudhary S. Novel halogenated arylvinyl-1,2,4 trioxanes as potent antiplasmodial as well as anticancer agents: Synthesis, bioevaluation, structure-activity relationship and in-silico studies. European Journal of Medicinal Chemistry. 2021, 10;224:113685. PubMed  PDF

76. Yadav DK*. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases-Part II 2021, Curr Top Med Chem 21(10): 849 - 850 (Editorial) PubMed PDF 

75. Singh DD, Han I, Choi EH, Yadav DK*. CRISPR/Cas9 based genome editing for targeted transcriptional control in triple-negative breast cancer. Computational and Structural Biotechnology Journal. 2021; 19:2384-2397. PubMed  PDF

74. Singh S, Verma S, Yadav DK, Kumar A, Tyagi R, Gupta P, Bawankule DU, Darokar MP, Srivastava SK, Kalra A. Bioactive potential of culturable fungal endophytes isolated from leaf of Catharanthus roseus (L.) G. Don. Curr Top Med Chem. 2021 Apr 26. doi: 10.2174/1568026621666210426123437. PMID: 33902419. PubMed  PDF

73. Kalani K, Yadav DK, Alam S, Khan F, Kashyap MP, Srivastava SK, Pant AB. In-silico studies and wet lab validation of Camptothecin derivatives for anti-cancer activity against liver (HepG2) and lung (A549) cancer cell lines. Curr Top Med Chem. 2021 Apr 26. doi: 10.2174/1568026621666210426124719. PMID: 33902420. PubMed PDF

72. Teli MH, Kumar S, Yadav DK, Kim MH. In silico identification of prolyl hydroxylase inhibitor by per‐residue energy decomposition‐based pharmacophore approach. Journal of Cellular Biochemistry. 2021. DOI: 10.1002/jcb.29933 PubMed  PDF

71. Singh DD, Verma R, Parimoo P, Sahu A, Kumar V, Upadhyay E, Yadav DK. Potential therapeutic relevance of CRISPR/Cas9 guided Epigenetic Regulations for Neuropsychiatric Disorders. Curr Top Med Chem. 2021 Mar 17. doi: 10.2174/1568026621666210317154502. PMID: 33739246. PubMed  PDF

70. Yadav DK*. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases, 2021, Curr Top Med Chem 21(8): 684-685 (Editorial) Pubmed  PDF

69. Rana R, Joon S, Chauhan K, Rathi V, Ganguly NK, Kumari C, Yadav DK*. Role of Extracellular Vesicles in Glioma Progression: Deciphering cellular biological processes to clinical applications. Curr Top Med Chem, 2021, 21, 696-704. PubMed  PDF

68. Singh DD, Han I, Choi EH, Yadav DK*. Immunopathology, host-virus genome interactions, and effective vaccine development in SARS-CoV-2. Computational and Structural Biotechnology Journal 2020; 18; 3774-3787. PubMed  PDF

67. Singh DD, Han I, Choi EH, Yadav DK*. Recent Advances in Pathophysiology, Drug Development and Future Perspectives of SARS-CoV-2. Front. Cell Dev. Biol., 2020; 8:580202 PubMed  PDF

66. Akter M, Yadav DK#, Ki SH, Choi EH, Han I. Inactivation of Infectious Bacteria Using Nonthermal Biocompatible Plasma Cabinet Sterilizer. Int J Mol Sci. 2020 Nov 6; 21(21):8321(Equal authorship) PubMed   PDF

65. Yadav DK*, Kumar S, Choi EH, Chaudhary S, Kim MH.  Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study. Frontiers in Chemistry. 2020; 15;8:250   PubMed   PDF

64. Yadav DK*, Adhikari M, Kumar S, Ghimire B, Han Ihn, Kim MH, Choi EH. Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study. Scientific Reports. 2020; 25;10(1):3396.   PubMed  PDF 

63.  Yadav DK*, Kumar S, Choi EH, Kim MH. Electric-field-induced electroporation and permeation of reactive oxygen species across a skin membrane. J Biomol Struct Dyn. 2020; 2;1-11. PubMed            PDF 

62. Yadav DK*, Kumar S, Teli MK,  Kim MH. Ligand‐based pharmacophore modeling and docking studies on vitamin D receptor inhibitors. Journal of Cellular Biochemistry. 2020; 1–14.  PubMed   PDF

61. Tiwari MK, Coghi P, Agrawal P, Shyamlal BRK, Yang LJ, Yadav L, Peng Y, Sharma R, Yadav DK, Sahal D, Wong VKW, Chaudhary S. Design, Synthesis, Structure-Activity Relationship and Docking Studies of Novel Functionalized Arylvinyl-1,2,4-Trioxanes as Potent Antiplasmodial as well as Anticancer Agents. ChemMedChem. 2020; doi: 10.1002/cmdc.202000045. PubMed PMID: 32392362.    PubMed PDF

60. Kumar S, Rana R, Yadav DK*. Atomic-scale modelling of the effect of lipid peroxidation on the permeability of reactive species. J Biomol Struct Dyn. 2020; 5;1-11.  PubMed   PDF 

59. Shyamlal BRK, Yadav L, Tiwari, MK, Mathur M., Prikhodko JI, Mashevskaya IV, Yadav DK*. Chaudhary S. Synthesis, Bioevaluation, Structure-Activity Relationship and Docking Studies of Natural Product Inspired (Z)-3-benzylideneisobenzofuran-1(3H)-ones as Highly Potent antioxidants and Antiplatelet agents. Scientific Reports. 2020, 10:2307.  PubMed    PDF

58. Shyamlal BR, Mathur M, Yadav DK, Chaudhary S. Microwave-assisted modified synthesis of C(8)-analogues of naturally occurring methylxanthines: Synthesis, biological evaluation and their practical applications. Fitoterapia. 2020, 4:104533. PubMed      PDF

57. Teli MH, Kumar S, Yadav DK, Kim MH. In Silico identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor. Journal of Biomolecular Structure and Dynamics. 2020; 25;1-15. PubMed   PDF

56. Dileep KV, Ashok S, Remya C, Yadav DK, Pérez-Sánchez H, Sadasivan C. Indole fragments for the design of lead molecules against pancreatitis. Journal of Biomolecular Structure and Dynamics. 2020, 38(1), 263–267.  PubMed     PDF

55. Yadav DK. Meet Our Editorial Board Member. Current Topics in Medicinal Chemistry, 2020,20(25):2259, dio: 10.2174/156802662025201006142906 Link  PDF

54. Yadav DK*, Kumar S, Teli MK, Yadav R, Chaudhary S. Molecular Targets for Malarial Chemotherapy: A Review. Current topics in medicinal chemistry. 2019, 19(10):861-873. PubMed                                                                                             PDF

53. Tiwari MK, Yadav DK, Chaudhary S. Recent Developments in Natural Product Inspired Synthetic 1,2,4-Trioxolanes (Ozonides): An Unusual Entry into Antimalarial Chemotherapy. Current topics in medicinal chemistry. 2019, 19(10):831-846.  PubMed                   PDF

52. Dwivedi GR, Maurya A, Yadav DK, Khan F, Gupta MK, Gupta P, Darokar MP, Srivastava SK.  Comparative drug resistance reversal potential of natural glycosides Synergy potential of niaziridin & niazirin. Current topics in medicinal chemistry. 2019, 19(10):847-860.  PubMed          PDF

51. Dwivedi GR, Maurya A, Yadav DK, Singh V, Khan F, Gupta MK, Singh M, Darokar MP, Srivastava SK.  Synergy of clavine alkaloid 'chanoclavine' with tetracycline against multi-drug-resistant E. coli. Journal of Biomolecular Structure and Dynamics. 2019, 37 (5), 1307-1325.  PubMed                    PDF 

50. Yadav DK*, Kumar S, Choi EH, Chaudhary S, Kim MH. Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species. Scientific Reports. 2019, 9(1):4496.  PubMed               PDF

49. Kim JW, Yadav DK, Kim SJ, Lee MY, Park JM, Kim BS, Kim MH, Park HG, Kang KW. Anti-cancer effect of GV1001 for prostate cancer; function as a ligand of GnRHR. EndocrRelat Cancer. 2018;pii: ERC-18-0454.R1. doi: 10.1530/ERC-18-0454. PubMed                             PDF

48. Kumar S, Yadav DK*, Choi EH, Kim MH. Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane. Scientific Reports. 2018, 5;8(1):13271. PubMed                                                                                 PDF

47. Jang C, Yadav DK,Subedi L, Venkatesan R, Venkanna A, Afzal S, Lee E, Yoo J, Ji E, Kim SY, Kim MH. Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay. Scientific Reports,(2018) 8:1492. PubMed      PDF

46. Sharma V, Jaiswal PK, Kumar S, Mathur M, Swami AK, Yadav DK, Chaudhary S. Discovery of Aporphine Analogues as Potential Antiplatelet and Antioxidant Agents: Design, Synthesis, Structure-Activity Relationships, Biological Evaluations, and in silico Molecular Docking Studies. ChemMedChem. 2018 Sep 6;13(17):1817-1832. PubMed      PDF

45. Yadav DK*, Kumar S, Choi EH, Sharma P, Misra S, Kim MH. Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane. Frontiers in Pharmacology. 2018; 9:644. PubMed                                     PDF

44. Yadav DK*, Kumar S, Saloni, Misra S, Yadav L, Teli M, Sharma P, Chaudhary S, Kumar N, Choi EH, Kim HS, Kim MH. Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study. Scientific Reports. 2018; 8(1):4777.  PubMed    PDF

43. Jaiswal PK, Sharma V, Kumar S, Mathur M, Swami AK, Yadav DK*, Chaudhary S. Non-peptide-based new class of platelet aggregation inhibitors: Design, synthesis, bioevaluation, SAR, and in silico studies. Archiv der Pharmazie (Weinheim. 2018;351(3-4):e1700349. PubMed    PDF

42. Sharma V, Jaiswal PK, Saran M, Yadav DK*, Saloni, Mathur M, Swami AK, Misra S, Kim MH, Chaudhary S. Discovery of C-3 Tethered 2-oxo-benzo[1,4]oxazines as Potent Antioxidants: Bio-Inspired Based Design, Synthesis, Biological Evaluation, Cytotoxic, and in Silico Molecular Docking Studies. Frontiers in Chemistry, 2018; 6:56. PubMed     PDF

41. Rai R, Dutta RK, Singh S, Yadav DK, Kumari S, Singh H, Gupta RD, Pratap R. Synthesis, biological evaluation and molecular docking study of 1-amino-2-aroylnaphthalenes against prostate cancer. Bioorg Med Chem Lett. 2018; 28(9):1574-1580. PubMed                    PDF

40. Dwivedi GR, Maurya A, Yadav DK, Singh V, Khan F, Gupta MK, Singh M, Darokar MP, Srivastava SK. Synergy of clavine alkaloid 'chanoclavine' with tetracycline against multi drug resistant E. coli. J BiomolStructDyn. 2018; 29:1-47. PubMed                                      PDF

39. Sharma V, Jaiswal PK, Yadav DK, Saran M, Prikhodko J, Mathur M, Swami AK, Mashevskaya IV, Chaudhary S. Microwave-assisted One-pot Efficient Synthesis of Functionalized 2-Oxo-2-phenylethylidenes-linked 2-Oxobenzo[1,4]oxazines and 2-Oxoquino[1,4]oxalines: Synthetic Applications, Antioxidant Activity, SAR and Cytotoxic Studies. ActaChimSlov. 2017;64(4):988-1004. PubMed                          PDF

38. Venkanna A, Kwon OW, Afzal S, Jang C, Cho KH, Yadav DK, Kim K, Park HG, Chun KH, Kim SY, Kim MH. Pharmacological use of a novel scaffold, anomericN,N-diarylaminotetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence. Scientific reports, 2017, 7(1):12535. PubMed    PDF

37. Poornima B, Siva b, Venkanna A, Shankaraiah G, Jain N, Yadav DK, Misra S, Babu KS. Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies. European Journal of Medicinal Chemistry, 2017, 139:441-453. PubMed  PDF

36. Yadav DK*, Saloni, Sharma P, Misra S, Singh H, Mancera RL, Kim K, Jang C, Kim MH, Pérez-Sánchez H, Choi EH, Kumar S. Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking. Archives of Pharmacal Research. 2017, 1-12. PubMed  PDF

35. Cheon JH, Kim KS, Yadav DK, Kim M, Kim HS, Yoon S. The JAK2 inhibitors CEP-33779 and NVP-BSK805 have high P-gp inhibitory activity and sensitize drug-resistant cancer cells to vincristine. BiochemBiophys Res Commun. 2017, 490(4):1176-1182. PubMed        PDF

34. Yadav DK*, Kumar S, Saloni, Singh H, Kim MH, Sharma P, Misra S, Khan F. Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer. Drug Des Devel Ther. 2017, 11:1859-1870. PubMed                                         PDF

33. Kim H, Jang C, Yadav DK, Kim MH. The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix. Cheminform, 2017,9: 21. PubMed                                                                                                                     PDF

32. Yadav DK*, Rai R, Kumar N, Singh S, Misra S, Sharma P, Shaw P, Pérez-Sánchez H, Mancera RL, Choi EH, Kim MH, Pratap R. New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage. Scientific Reports. 2016, 6:38128. PubMed         PDF

31. Dwivedi GR, Maurya A, Yadav DK, Khan F, Darokar MP, Srivastava SK. Drug resistance reversal potential of ursolic acid derivatives against nalidixic acid and multidrug resistant Escherichia coil. Chemical Biology & Drug Design. 2015, 86(3):272-83. PubMed              PDF

30. Gaur R, Thakur JP, Yadav DK,Kapkoti DS, Verma RK, Gupta N, Khan F, Saikia D, Bhakuni RS. Synthesis, antitubercular activity, and molecular modeling studies of analogues of isoliquiritigenin and liquiritigenin, bioactive components from Glycyrrhizaglabra. Med Chem Res. 2015, 24(9): 3494-3503. Link  PDF

29. Gaur R, Cheema HS, Kumar Y, Singh SP, Yadav DK, Darokar MP, Khan F, Bhakuni RS. In vitro antimalarial activity and molecular modeling studies of novel artemisinin derivatives, RSC Adv., 2015,5, 47959-47974. Link                                                                           PDF 

28. Attri P, Kumar N, Park JH, Yadav DK, Choi S, Uhm HS, Kim IT, Choi EH, Lee W. Influence of reactive species on the modification of biomolecules generated from the soft plasma. Scientific Reports. 2015,5:8221. PubMed                                                                           PDF 

27. Gaur R, Yadav DK#, Kumar S, Darokar MP, Khan F, Bhakuni RS. Molecular Modeling Based Synthesis and Evaluation of In vitro Anticancer Activity of IndolylChalcones. Curr Top Med Chem. 2015;15(11):1003-12 (Equal authorship). PubMed  PDF 

26. Devendar P, Nayak VL, Yadav DK, Kumar AN, Kumar JK, Srinivas KVN Satya, Sridhar B, Khan F, Sastry KP, Ramakrishna S. Synthesis and evaluation of anticancer activity of novel andrographolide derivatives. MedChemComm, 2015, 6, 898-904 PubMed                      PDF 

25. Kumar N, Attri P, Yadav DK, Choi J, Choi EH, Uhm HS. Induced apoptosis in melanocytes cancer cell and oxidation in biomolecules through deuterium oxide generated from atmospheric pressure non-thermal plasma jet. Sci Rep. 4, 2014, 7589. PubMed                PDF

24. Yadav DK,DhawanS, Chauhan A, Qidwai T, Sharma P, Bhakuni RS, Dhawan OP, Khan F. QSAR and docking based semi-synthesis and in vivo evaluation of artemisinin derivatives for antimalarial activity. Current Drug Target. 2014,15(8):753-61. PubMed                      PDF  

23. Yadav DK, Ahmad I, Shukla A, Khan F, Negi AS, Gupta A. QSAR and docking studies on Chalcone derivatives for anti-tubercular activity against M. tuberculosis H37Rv. Journal of Chemometrics. 2014, 28: 499-507 PubMed                                                                                 PDF 

22. Yadav DK,Kalani K, Singh AK, Khan F, Srivastava SK, Pant AB. Design, synthesis and in vitro evaluation of 18β-glycyrrhetinic Acid derivatives for anticancer activity against human breast cancer cell line MCF-7. Curr Med Chem. 2014, 21(9):1160-70. PubMed          PDF

21. Sathish Kumar B, Singh A, Singh J, Hasanain M, Singh A, Fatima K, Yadav DK, Shukla V, Luqman S, Khan F, Chanda D, Sarkar J, Dwivedi A, Negi AS. Synthesis of 2-alkoxy and 2-benzyloxy analogues of estradiol as anti-breast cancer agents through microtubule stabilization. European Journal of Medicinal Chemistry. 2014, 86, 740-751 PubMed                                                                                    PDF 

20. Sathish Kumar B, Singh A, Kumar A, Singh J, Hasanain M, Singh A, Masood N, Yadav DK, Konwar R, Mitra K, Sarkar J, Luqman S, Pal A, Khan F, Chanda D, Negi AS. Synthesis of neolignans as microtubule stabilisers. Bioorg Med Chem. 2014, 22(4):1342-54. PubMed      PDF 

19. Kashyap MP, Singh AK, Yadav DK, Siddiqui MA, Srivastava RK, Chaturvedi V, Rai N. 4-Hydroxy-trans-2-nonenal (4-HNE) induces neuronal SH-SY5Y cell death via hampering ATP binding at kinase domain of Akt1. Arch Toxicol. 2014, 89(2):243-58. PubMed            PDF 

18. Kalani K, Yadav DK, Singh A, Khan F, Godbole MM, Srivastava SK. QSAR Guided Semi-Synthesis And In-Vitro Validation Of Anticancer Activity In Ursolic Acid Derivatives. Curr Top Med Chem. 2014, 14, 1005-1013. PubMed                                                                               PDF 

17. Dwivedi GR, Upadhyay HC, Yadav DK, Singh V, Srivastava SK, Khan F, Darmwal NS, Darokar MP. 4-Hydroxy-α-Tetralone and its Derivative as Drug Resistance Reversal Agents in Multi Drug Resistant Escherichia coli. ChemBiol Drug Des. 2014, 83(4):482-92. PubMed      PDF 

16. Yadav DK, Khan F. QSAR, Docking and ADMET studies of Camptothecin derivatives as inhibitors of DNA Topoisomerase-I. Journal of Chemometrics. 2013, 27: 21–33. Link       PDF 

15. Yadav DK,Mudgal V, Agrawal J, Maurya AK, Bawankule DU, Chanotiya CS, Khan F, Thul ST. Molecular docking and ADME studies of natural compounds of Agarwood oil for topical anti-inflammatory activity. CurrComput Aided Drug Des. 2013, 9(3):360-70. PubMed        PDF 

14. Yadav DK, Kalani K, Khan F, Srivastava SK. QSAR and docking based semi-synthesis and in vitro evaluation of 18β-glycyrrhetinic acid derivatives against human lung cancer cell line A-549. Med Chem. 2013, 9(8):1073-84. PubMed                                                               PDF

13. Saxena A, Singh P, Yadav DK, Sharma P, Alam S, Khan S, Thul ST, Shukla RK, Gupta V, Sangwan NS. Identification of Cytochrome P450 heme motif in Plants Proteome. Plant Omics Journal. 2013, (1) 1-12. Link                                                                                                    PDF

12. Singh AK, Kashyap MP, Kumar V, Tripathi VK, Yadav DK, Khan F, Jahan S, Khanna VK, Yadav S, Pant AB. 3-methylcholanthrene induces neurotoxicity in developing neurons derived from human CD34+Thy1+ stem cells by activation of aryl hydrocarbon receptor. Neuromolecular Med. 2013, 15(3):570-92. PubMed    PDF

11. Kashyap MP, Singh AK, Kumar V, Yadav DK, Khan F, Jahan S, Khanna VK, Yadav S, Pant AB. Pkb/Akt1 mediates Wnt/GSK3β/β-catenin signaling-induced apoptosis in human cord blood stem cells exposed to organophosphate pesticide monocrotophos. Stem Cells Dev. 2013, 22(2):224-38. PubMed     PDF

10. Yadav DK, Khan F, Negi AS. Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity. J Mol Model. 2012, 18(6):2513-25. PubMed                                                                                                  PDF

9. Kalani K, Yadav DK, Khan F, Srivastava SK, Suri N. Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity. J Mol Model. 2012, 18(7):3389-413. PubMed                                                                             PDF

8. Qidwai T, Yadav DK, Khan F, Dhawan S, Bhakuni RS. QSAR, docking and ADMET studies of artemisinin derivatives for antimalarial activity targeting plasmepsin II, a hemoglobin-degrading enzyme from P. Curr Pharm Des. 2012;18(37):6133-54. PubMed                 PDF

7. Priya A, Tripathi H, Yadav DK, Khan F, Gupta F, Shukla RK, Darokar MP. Functional Annotation of Expressed Sequence Tags of Papaver somniferum. Plant Omics Journal. 2012, (3) 223-230. Link PDF

6. Sharma S, Chattopadhyay SK, Yadav DK, Khan F, Mohanty S, Maurya A, Bawankule DU. QSAR, docking and in vitro studies for anti-inflammatory activity of cleomiscosin A methyl ether derivatives. Eur J Pharm Sci. 2012, 47(5):952-64. PubMed                                    PDF

5. Maurya A, Khan F, Bawankule DU, Yadav DK, Srivastava SK. QSAR, docking and in vivo studies for immunomodulatory activity of isolated triterpenoids from Eucalyptus tereticornis and Gentiana kurroo. Eur J Pharm Sci. 2012, 47(1):152-61. PubMed                       PDF

4. Prakasham AP, Saxena AK, Luqman S, Chanda D, Kaur T, Gupta A, Yadav DK, Chanotiya CS, Shanker K, Khan F, Negi AS. Synthesis and anticancer activity of 2-benzylidene indanones through inhibiting tubulin polymerization. Bioorg Med Chem. 2012, 20(9):3049-57.  PubMed   PDF

3. Meena A, Yadav DK, Srivastava A, Khan F, Chanda D, Chattopadhyay SK. In silico exploration of anti-inflammatory activity of natural coumarinolignoids. ChemBiol Drug Des. 2011, 78(4):567-79. PubMed                                                                                                              PDF

2. Khan F, Yadav DK, Maurya A, Sonia, Srivastava SK. Modern Methods & Web Resources in Drug Design & Discovery. Letters in Drug Design & Discovery. 2011, (8) 469-490. Link    PDF

1. Yadav DK,Meena A, Srivastava A, Chanda D, Khan F, Chattopadhyay SK. Development of QSAR model for immunomodulatory activity of natural coumarinolignoids. Drug Des DevelTher. 2010, 4:173-86. PubMed                                                                                                  PDF

Book Chapter

1. Yadav DK, Rai R, Pratap R, Singh H. Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery. Chemometrics Applications and Research QSAR in Medicinal Chemistry, 2016, ISBN 9781771881135, (corresponding author). Link

2. Gaspar C, García-Rodríguez J, Orts-Escolano S, Peña-García J, Yadav DK, Pérez-Garrido A, Pérez-Sánchez H. Support Vector Machine Prediction of Drug Solubility on GPUs. Bioinformatics and Biomedical Engineering, Springer International Publishing, 2015, 645-654, ISBN: 978-3-319-16479-3. Link   PDF

3. Pratap P, Yadav DK, Singh S, Rai R, Kumar N, Uhm HS, Singh H, Horacio PS. Molecular Docking and Biological Evaluation of Functionalized benzo [h] quinolines as Colon Cancer Agents. Bioinformatics and Biomedical Engineering, Springer International Publishing, 2015, 664-673, ISBN: 978-3-319-16479-3 (corresponding author). Link   PDF

4. Yadav DK, Kumar S, Saloni and Kim MH. Molecular dynamics simulations of oxygen species in a native skin membrane of interest for plasma medicine. Journal of Organic & Inorganic Chemistry. 2018, 4: 29. dio:10.21767/2472-1123-C5-014 (corresponding author). Link

Pre-Prints in Nature Preceding:

1. Yadav DK, Khan F, Negi AS. (2011). QSAR and Docking Studies of Gallic Acid Derivativesfor Anticancer and Immunomodulatory Activity. Nature Precedings. Doi:10.1038/npre.2011.6620.1.

2. Yadav DK, Khan F, Sangwan RS (2011). QSAR studies on Withanolide analogs for anticancer activity. Nature Precedings.Doi:10.1038/npre.2011.6617.1.

3. Yadav DK, Khan F, SrivastavaSK (2011).Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I. Nature PrecedingsDoi:10.1038/npre. 2011.5773.1.

4. Mishra S, Meena M, Singh S, Yadav DK, Khan F, Shukla R (2011). Detection of substrate binding motifs for morphine biosynthetic pathway intermediates in novel wound inducible (R,S)-reticuline 7-O-methyltransferase of Papaver somniferum,Nature Precedings. Doi.org/10.1038/npre.2011.5790.1.