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  1. Comparative analysis of web-based programs for single amino acid substitutions in proteins

    Article • PLoS ONE, May 2022, PLOS

    Dr. Dharmendra Kumar Yadav

  2. Recent Advances in Small Molecule Medicinal Chemistry to Treat Human Diseases: Part V

    Article • Current Topics in Medicinal Chemistry, April 2022, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  3. 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

    Article • Current Pharmaceutical Design, March 2022, Bentham Science Publishers

    Prof. Sandeep Chaudhary, Dr. Dharmendra Kumar Yadav, Na'il Saleh

  4. Effect of pH on the structure and function of cyclin-dependent kinase 6

    Article • PLoS ONE, February 2022, PLOS

    Dr. Dharmendra Kumar Yadav

  5. Investigating host-virus interaction mechanism and phylogenetic analysis of viral proteins involved in the pathogenesis

    Article • PLoS ONE, December 2021, PLOS

    Dr. Dharmendra Kumar Yadav

  6. Investigating single amino acid substitutions in PIM1 kinase: A structural genomics approach

    Article • PLoS ONE, October 2021, PLOS

    Dr. Dharmendra Kumar Yadav

  7. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases-Part III

    Article • Current Topics in Medicinal Chemistry, July 2021, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  8. The Bioactive Potential of Culturable Fungal Endophytes Isolated From the Leaf of Catharanthus roseus (L.) G. Don

    Article • Current Topics in Medicinal Chemistry, June 2021, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav, anant kumar

  9. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases-Part II

    Article • Current Topics in Medicinal Chemistry, June 2021, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  10. Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study

    Article • Frontiers in Chemistry, April 2020, Frontiers

    Dr. Dharmendra Kumar Yadav

  11. Atomic-scale modeling of the effect of lipid peroxidation on the permeability of reactive species

    Article • Journal of Biomolecular Structure and Dynamics, March 2020, Taylor & Francis

    Dr. Dharmendra Kumar Yadav

  12. Electric-field-induced electroporation and permeation of reactive oxygen species across a skin membrane

    Article • Journal of Biomolecular Structure and Dynamics, March 2020, Taylor & Francis

    Dr. Dharmendra Kumar Yadav

  13. Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study

    Article • Scientific Reports, February 2020, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  14. 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

    Article • Scientific Reports, February 2020, Springer Science + Business Media

    Dr. MOHIT K TIWARI, Dr. Dharmendra Kumar Yadav

  15. In silico identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor

    Article • Journal of Biomolecular Structure and Dynamics, January 2020, Taylor & Francis

    Dr. Dharmendra Kumar Yadav

  16. Ligand‐based pharmacophore modeling and docking studies on vitamin D receptor inhibitors

    Article • Journal of Cellular Biochemistry, January 2020, Wiley

    Dr. Dharmendra Kumar Yadav

  17. Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study

    Article • October 2019, MDPI AG

    Prof. Sandeep Chaudhary, Dr. Dharmendra Kumar Yadav

  18. Recent Developments in Natural Product Inspired Synthetic 1,2,4- Trioxolanes (Ozonides)

    Article • Current Topics in Medicinal Chemistry, July 2019, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav, Dr. MOHIT K TIWARI, Prof. Sandeep Chaudhary

  19. Comparative Drug Resistance Reversal Potential of Natural Glycosides: Potential of Synergy Niaziridin & Niazirin

    Article • Current Topics in Medicinal Chemistry, July 2019, Bentham Science Publishers

    GAURAV RAJ DWIVEDI, Anupam Maurya , Dr. Dharmendra Kumar Yadav

  20. Molecular Targets for Malarial Chemotherapy: A Review

    Article • Current Topics in Medicinal Chemistry, July 2019, Bentham Science Publishers

    Surendra Kumar, Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  21. Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species

    Article • Scientific Reports, March 2019, Springer Science + Business Media

    Prof. Sandeep Chaudhary, Dr. Dharmendra Kumar Yadav

  22. Anti-cancer effect of GV1001 for prostate cancer: function as a ligand of GnRHR

    Article • Endocrine Related Cancer, February 2019, Bioscientifica

    Dr. Dharmendra Kumar Yadav

  23. Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay

    Article • Scientific Reports, October 2018, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  24. Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane

    Article • Scientific Reports, September 2018, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  25. Discovery of Aporphine Analogues as Potential Antiplatelet and Antioxidant Agents: Design, Synthesis, Structure-Activity Relationships, Biological Evaluations, and in silico Molecular Docking Studies

    Article • ChemMedChem, August 2018, Wiley

    Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  26. Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane

    Article • Frontiers in Pharmacology, June 2018, Frontiers

    Dr. Dharmendra Kumar Yadav

  27. Synergy of clavine alkaloid ‘chanoclavine’ with tetracycline against multi-drug-resistant E. coli

    Article • Journal of Biomolecular Structure and Dynamics, May 2018, Taylor & Francis

    Dr. Dharmendra Kumar Yadav, GAURAV RAJ DWIVEDI, Vigyasa Singh

  28. Synthesis, biological evaluation and molecular docking study of 1-amino-2-aroylnaphthalenes against prostate cancer

    Article • Bioorganic & Medicinal Chemistry Letters, May 2018, Elsevier

    Dr. Dharmendra Kumar Yadav, Dr Seema Kumari

  29. 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

    Article • Frontiers in Chemistry, March 2018, Frontiers

    Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  30. Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study

    Article • Scientific Reports, March 2018, Nature

    Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  31. Non-peptide-based new class of platelet aggregation inhibitors: Design, synthesis, bioevaluation, SAR, and in silico studies

    Article • Archiv der Pharmazie, March 2018, Wiley

    Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  32. 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

    Article • December 2017, Slovenian Chemical Society

    Dr. Dharmendra Kumar Yadav, Prof. Sandeep Chaudhary

  33. Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence

    Article • Scientific Reports, October 2017, Nature

    Dr. Dharmendra Kumar Yadav

  34. Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies

    Article • European Journal of Medicinal Chemistry, October 2017, Elsevier

    Dr. Dharmendra Kumar Yadav

  35. The JAK2 inhibitors CEP-33779 and NVP-BSK805 have high P-gp inhibitory activity and sensitize drug-resistant cancer cells to vincristine

    Article • Biochemical and Biophysical Research Communications, September 2017, Elsevier

    Dr. Dharmendra Kumar Yadav

  36. Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking

    Article • Archives of Pharmacal Research, August 2017, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  37. Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer

    Article • Drug Design Development and Therapy, June 2017, Dove Medical Press

    Dr. Dharmendra Kumar Yadav, Saloni ., Surendra Kumar, Prasenjit Mitra

  38. The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix

    Article • Journal of Cheminformatics, March 2017, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  39. Proteomics of rare genetic diseases: Impact of cystinosin mutations on protein stability and protein network by dynamic SILAC and interactomics

    Article • Journal of Proteomics & Bioinformatics, January 2017, OMICS Publishing Group

    Dr. Dharmendra Kumar Yadav

  40. New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage

    Article • Scientific Reports, December 2016, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  41. Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery

    Article • March 2016, Taylor & Francis

    Dr. Dharmendra Kumar Yadav

  42. Erratum to: Synthesis, antitubercular activity, and molecular modeling studies of analogues of isoliquiritigenin and liquiritigenin, bioactive components from Glycyrrhiza glabra

    Article • Medicinal Chemistry Research, July 2015, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  43. Synthesis, antitubercular activity, and molecular modeling studies of analogues of isoliquiritigenin and liquiritigenin, bioactive components from Glycyrrhiza glabra

    Article • Medicinal Chemistry Research, July 2015, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  44. Molecular Modeling Based Synthesis and Evaluation of In vitro Anticancer Activity of Indolyl Chalcones

    Article • Current Topics in Medicinal Chemistry, April 2015, Bentham Science Publishers

    Dr BHAKUNI S RAJENDRA, Dr. Dharmendra Kumar Yadav

  45. Influence of reactive species on the modification of biomolecules generated from the soft plasma

    Article • Scientific Reports, February 2015, Nature

    Dr. Dharmendra Kumar Yadav

  46. Drug Resistance Reversal Potential of Ursolic Acid Derivatives against Nalidixic Acid- and Multidrug-resistantEscherichia coli

    Article • Chemical Biology & Drug Design, January 2015, Wiley

    Dr. Dharmendra Kumar Yadav

  47. Synthesis and evaluation of anticancer activity of novel andrographolide derivatives

    Article • MedChemComm, January 2015, Royal Society of Chemistry

    Dr Jonnala Kotesh Kumar, Dr. Dharmendra Kumar Yadav

  48. In vitro antimalarial activity and molecular modeling studies of novel artemisinin derivatives

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr. Dharmendra Kumar Yadav

  49. Molecular Docking and Biological Evaluation of Functionalized benzo[h]quinolines as Colon Cancer Agents

    Article • January 2015, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  50. Support Vector Machine Prediction of Drug Solubility on GPUs

    Article • January 2015, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  51. Induced apoptosis in melanocytes cancer cell and oxidation in biomolecules through deuterium oxide generated from atmospheric pressure non-thermal plasma jet

    Article • Scientific Reports, December 2014, Nature

    Dr. Dharmendra Kumar Yadav

  52. Synthesis of 2-alkoxy and 2-benzyloxy analogues of estradiol as anti-breast cancer agents through microtubule stabilization

    Article • European Journal of Medicinal Chemistry, October 2014, Elsevier

    Dr. Dharmendra Kumar Yadav

  53. QSAR and Docking Based Semi-Synthesis and In Vivo Evaluation of Artemisinin Derivatives for Antimalarial Activity

    Article • Current Drug Targets, July 2014, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  54. 4-Hydroxy-trans-2-nonenal (4-HNE) induces neuronal SH-SY5Y cell death via hampering ATP binding at kinase domain of Akt1

    Article • Archives of Toxicology, May 2014, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  55. QSAR Guided Semi-synthesis and In-Vitro Validation of Anticancer Activity in Ursolic Acid Derivatives

    Article • Current Topics in Medicinal Chemistry, April 2014, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  56. 4-Hydroxy-α-Tetralone and its Derivative as Drug Resistance Reversal Agents in Multi Drug ResistantEscherichia coli

    Article • Chemical Biology & Drug Design, March 2014, Wiley

    Dr. Dharmendra Kumar Yadav

  57. QSAR and docking studies on chalcone derivatives for antitubercular activity againstM. tuberculosisH37Rv

    Article • Journal of Chemometrics, February 2014, Wiley

    Dr. Dharmendra Kumar Yadav

  58. Design, Synthesis and In Vitro Evaluation of 18β-Glycyrrhetinic Acid Derivatives for Anticancer Activity Against Human Breast Cancer Cell Line MCF-7

    Article • Current Medicinal Chemistry, February 2014, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  59. Synthesis of neolignans as microtubule stabilisers

    Article • Bioorganic & Medicinal Chemistry, February 2014, Elsevier

    Dr. Dharmendra Kumar Yadav

  60. QSAR and Docking Based Semi-synthesis and in vitro Evaluation of 18 β-glycyrrhetinic Acid Derivatives Against Human Lung Cancer Cell Line A-549

    Article • Medicinal Chemistry, October 2013, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  61. Molecular Docking and ADME Studies of Natural Compounds of Agarwood Oil for Topical Anti-Inflammatory Activity

    Article • Current Computer - Aided Drug Design, August 2013, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  62. 3-Methylcholanthrene Induces Neurotoxicity in Developing Neurons Derived from Human CD34+Thy1+ Stem Cells by Activation of Aryl Hydrocarbon Receptor

    Article • NeuroMolecular Medicine, July 2013, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  63. Syntheses of lipophilic chalcones and their conformationally restricted analogues as antitubercular agents

    Article • Bioorganic & Medicinal Chemistry Letters, March 2013, Elsevier

    Dr. Dharmendra Kumar Yadav

  64. Pkb/Akt1 Mediates Wnt/GSK3β/β-Catenin Signaling-Induced Apoptosis in Human Cord Blood Stem Cells Exposed to Organophosphate Pesticide Monocrotophos

    Article • Stem Cells and Development, January 2013, Mary Ann Liebert Inc

    Dr. Dharmendra Kumar Yadav

  65. QSAR, docking and ADMET studies of camptothecin derivatives as inhibitors of DNA topoisomerase-I

    Article • Journal of Chemometrics, January 2013, Wiley

    Dr. Dharmendra Kumar Yadav

  66. QSAR, docking and in vitro studies for anti-inflammatory activity of cleomiscosin A methyl ether derivatives

    Article • European Journal of Pharmaceutical Sciences, December 2012, Elsevier

    Dr. Dharmendra Kumar Yadav

  67. QSAR, Docking and ADMET Studies of Artemisinin Derivatives for Antimalarial Activity Targeting Plasmepsin II, a Hemoglobin-Degrading Enzyme from P. falciparum

    Article • Current Pharmaceutical Design, October 2012, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  68. Screening of flavonoids for antitubercular activity and their structure–activity relationships

    Article • Medicinal Chemistry Research, October 2012, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  69. QSAR, docking and in vivo studies for immunomodulatory activity of isolated triterpenoids from Eucalyptus tereticornis and Gentiana kurroo

    Article • European Journal of Pharmaceutical Sciences, August 2012, Elsevier

    Dr. Dharmendra Kumar Yadav

  70. Synthesis and anticancer activity of 2-benzylidene indanones through inhibiting tubulin polymerization

    Article • Bioorganic & Medicinal Chemistry, May 2012, Elsevier

    Dr. Dharmendra Kumar Yadav

  71. Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity

    Article • Journal of Molecular Modeling, January 2012, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  72. QSAR and Docking Studies of Gallic Acid Derivatives for Anticancer and Immunomodulatory Activity

    Article • Nature Reports Climate Change, November 2011, Nature

    Dr. Dharmendra Kumar Yadav

  73. QSAR studies on Withanolide analogs for anticancer activity

    Article • Nature Reports Climate Change, November 2011, Nature

    Dr. Dharmendra Kumar Yadav

  74. QSAR and Docking Studies of Gallic Acid Derivatives for Anticancer and Immunomodulatory Activity

    Article • Nature Reports Climate Change, November 2011, Nature

    Dr. Dharmendra Kumar Yadav

  75. QSAR studies on Withanolide analogs for anticancer activity

    Article • Nature Reports Climate Change, November 2011, Nature

    Dr. Dharmendra Kumar Yadav

  76. Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity

    Article • Journal of Molecular Modeling, October 2011, Springer Science + Business Media

    Dr. Dharmendra Kumar Yadav

  77. In Silico Exploration of Anti-Inflammatory Activity of Natural Coumarinolignoids

    Article • Chemical Biology & Drug Design, August 2011, Wiley

    Dr. Dharmendra Kumar Yadav

  78. Modern Methods & Web Resources in Drug Design & Discovery

    Article • Letters in Drug Design & Discovery, June 2011, Bentham Science Publishers

    Dr. Dharmendra Kumar Yadav

  79. Detection of substrate binding motifs for morphine biosynthetic pathway intermediates in novel wound inducible (R,S)-reticuline 7-O-methyltransferase of Papaver somniferum

    Article • Nature Reports Climate Change, March 2011, Nature

    Dr. Dharmendra Kumar Yadav

  80. Detection of substrate binding motifs for morphine biosynthetic pathway intermediates in novel wound inducible (R,S)-reticuline 7-O-methyltransferase of Papaver somniferum

    Article • Nature Reports Climate Change, March 2011, Nature

    Dr. Dharmendra Kumar Yadav

  81. Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I

    Article • Nature Reports Climate Change, March 2011, Nature

    Dr. Dharmendra Kumar Yadav

  82. Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I

    Article • Nature Reports Climate Change, March 2011, Nature

    Dr. Dharmendra Kumar Yadav