All Stories

  1. Exploring the DPP IV inhibitory potential: molecular docking and dynamic simulations of pyridine-3-carboxylic acid and pyrrolidine-2-carboxylic acid analogs

    Article • Journal of Biomolecular Structure and Dynamics, December 2024, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  2. Elevated N1-Acetylspermidine Levels in Doxorubicin-treated MCF-7 Cancer Cells: Histone Deacetylase 10 Inhibition with an N1-Acetylspermidine Mimetic

    Article • Journal of Cancer Prevention, June 2024, Korean Society of Cancer Prevention

    Mr. KIRAN BHARAT LOKHANDE

  3. Exploring the role of TLK2 mutation in tropical calcific pancreatitis: an in silico and molecular dynamics simulation study

    Article • Journal of Biomolecular Structure and Dynamics, March 2024, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  4. Intracellular Ellagic Acid Derived from Goat Urine DMSO Fraction (GUDF) Predicted as an Inhibitor of c-Raf Kinase

    Article • Current Molecular Medicine, February 2024, Bentham Science Publishers

    Mr. KIRAN BHARAT LOKHANDE, AJAY KUMAR RAJ

  5. Organic Acids Derived from Saliva-amalgamated Betel Quid Filtrate Are Predicted as a Ten-eleven Translocation-2 Inhibitor

    Article • Journal of Cancer Prevention, September 2023, Korean Society of Cancer Prevention

    Mr. KIRAN BHARAT LOKHANDE

  6. Exploring Potential Non-steroidal Aromatase Inhibitors for Therapeutic Application against Estrogen-dependent Breast Cancer

    Article • Current Computer - Aided Drug Design, August 2023, Bentham Science Publishers

    Mr. KIRAN BHARAT LOKHANDE

  7. Pharmacoinformatics approach for the screening of Kovidra (Bauhinia variegata) phytoconstituents against tumor suppressor protein in triple negative breast cancer

    Article • Journal of Biomolecular Structure and Dynamics, June 2023, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  8. Design, Synthesis, and Biological Evaluation of Novel Quercetin Derivatives as PPAR‐ γ Partial Agonists by Modulating Epithelial–Mesenchymal Transition in Lung Cancer Metastasis

    Article • Advanced Biology, April 2023, Wiley

    Mr. KIRAN BHARAT LOKHANDE

  9. Screening of potential phytomolecules against MurG as drug target in nosocomial pathogen Pseudomonas aeruginosa: perceptions from computational campaign

    Article • Journal of Biomolecular Structure and Dynamics, March 2023, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  10. Free Fatty Acids from Cow Urine DMSO Fraction Induce Cell Death in Breast Cancer Cells without Affecting Normal GMSCs

    Article • Biomedicines, March 2023, MDPI AG

    Mr. KIRAN BHARAT LOKHANDE

  11. In silico discovery of potent inhibitors against monkeypox’s major structural proteins

    Article • Journal of Biomolecular Structure and Dynamics, February 2023, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  12. Identification of potential drug candidates as TGR5 agonist to combat type II diabetes using in silico docking and molecular dynamics simulation studies

    Article • Journal of Biomolecular Structure and Dynamics, February 2023, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  13. Molecular Docking and simulation studies of flavanone l

    Article • Current Drug Discovery Technologies, January 2023, Bentham Science Publishers

    Mr. KIRAN BHARAT LOKHANDE, Sagar Nagare

  14. Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer

    Article • Molecular Diversity, December 2022, Springer Science + Business Media

    Mr. KIRAN BHARAT LOKHANDE

  15. Discovery of potent inhibitors against monkeypox's major structural proteins using high throughput virtual screening, large scale molecular dynamics and DFT calculations

    Article • December 2022, Research Square

    Mr. KIRAN BHARAT LOKHANDE

  16. Design, synthesis and biological evaluation of novel quercetin derivatives as PPAR-γ partial agonists by modulating Epithelial-mesenchymal transition in lung cancer metastasis

    Article • September 2022, Cold Spring Harbor Laboratory Press

    Mr. KIRAN BHARAT LOKHANDE

  17. GC-MS profiling of Bauhinia variegata major phytoconstituents with computational identification of potential lead inhibitors of SARS-CoV-2 Mpro

    Article • Computers in Biology and Medicine, August 2022, Elsevier

    Mr. KIRAN BHARAT LOKHANDE

  18. Transferrin binding protein-B from Neisseria meningitidis C as a novel carrier protein in glycoconjugate preparation: an in silico approach

    Article • Journal of Biomolecular Structure and Dynamics, November 2021, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  19. Detection of Nail Oncometabolite SAICAR in Oral Cancer Patients and Its Molecular Interactions with PKM2 Enzyme

    Article • International Journal of Environmental Research and Public Health, October 2021, MDPI AG

    Mr. KIRAN BHARAT LOKHANDE

  20. An Intracellular Tripeptide Arg-His-Trp of Serum Origin Detected in MCF-7 Cells Is A Possible Agonist to β2 Adrenoceptor

    Article • Protein and Peptide Letters, August 2021, Bentham Science Publishers

    AJAY KUMAR RAJ, Mr. KIRAN BHARAT LOKHANDE, Hritik Chandore

  21. An in silico scientific basis for LL ‐37 as a therapeutic for Covid‐19

    Article • Proteins Structure Function and Bioinformatics, August 2021, Wiley

    Mr. KIRAN BHARAT LOKHANDE

  22. In silico exploration of phytoconstituents from Phyllanthus emblica and Aegle marmelos as potential therapeutics against SARS-CoV-2 RdRp

    Article • February 2021, Research Square

    Mr. KIRAN BHARAT LOKHANDE

  23. An immunoprophylactic evaluation of Ld-ODC derived HLA-A0201 restricted peptides against visceral leishmaniasis

    Article • Journal of Biomolecular Structure and Dynamics, February 2021, Taylor & Francis

    Mr. KIRAN BHARAT LOKHANDE

  24. In Silico Exploration of Phytoconstituents From Phyllanthus emblica and Aegle marmelos as Potential Therapeutics Against SARS-CoV-2 RdRp

    Article • Bioinformatics and Biology Insights, January 2021, SAGE Publications

    Mr. KIRAN BHARAT LOKHANDE

  25. Carbohydrate-Binding Agents: Potential of Repurposing for COVID-19 Therapy

    Article • Current Protein and Peptide Science, December 2020, Bentham Science Publishers

    Mr. KIRAN BHARAT LOKHANDE, Satyendra Mishra, Rajesh Kumar Gupta

  26. Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach

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

    Mr. KIRAN BHARAT LOKHANDE

  27. Sensing the interactions between carbohydrate-binding agents and N-linked glycans of SARS-CoV-2 spike glycoprotein using molecular docking and simulation studies

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

    Mr. KIRAN BHARAT LOKHANDE

  28. Detection of oncometabolites 1-methylnicotinamide, nicotine imine and N-Methylnicotinium in nails of oral cancer patients and prediction of them as modulators of DNMT1

    Article • September 2020, Cold Spring Harbor Laboratory Press

    Mr. KIRAN BHARAT LOKHANDE

  29. Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer

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

    Mr. KIRAN BHARAT LOKHANDE

  30. An in Silico Scientific Basis for LL-37 as a Therapeutic and Vitamin D as Preventive for Covid-19.

    Article • September 2020, American Chemical Society (ACS)

    Mr. KIRAN BHARAT LOKHANDE

  31. Antioxidant, anti-quorum sensing, biofilm inhibitory activities and chemical composition of Patchouli essential oil: in vitro and in silico approach

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

    Mr. KIRAN BHARAT LOKHANDE

  32. Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy

    Article • Journal of Molecular Modeling, August 2020, Springer Science + Business Media

    Mr. KIRAN BHARAT LOKHANDE

  33. Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19

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

    Mr. KIRAN BHARAT LOKHANDE

  34. Molecular Docking and Simulation Studies Predict Lactyl-CoA as the Substrate for P300 Directed Lactylation

    Article • August 2020, American Chemical Society (ACS)

    Mr. KIRAN BHARAT LOKHANDE

  35. Novel nitrogen-containing heterocyclic compounds in GPR109A as an anti-hyperlipidemic: Homology modeling, docking, dynamic simulation studies

    Article • Journal of Research in Pharmacy, July 2020, ASOS Yayinevi

    Mr. KIRAN BHARAT LOKHANDE

  36. Novel antiproliferative tripeptides block AP-1 transcriptional complex by in silico approach

    Article • May 2020, Cold Spring Harbor Laboratory Press

    Mr. KIRAN BHARAT LOKHANDE

  37. Data on docking of phytoconstituents of Actinidia deliciosa on dengue viral targets

    Article • Data in Brief, August 2019, Elsevier

    Mr. KIRAN BHARAT LOKHANDE

  38. Molecular profiling of multidrug-resistant river water isolates: insights into resistance mechanism and potential inhibitors

    Article • Environmental Science and Pollution Research, June 2019, Springer Science + Business Media

    Mr. KIRAN BHARAT LOKHANDE

  39. Computational data of phytoconstituents from Hibiscus rosa-sinensis on various anti-obesity targets

    Article • Data in Brief, June 2019, Elsevier

    Mr. KIRAN BHARAT LOKHANDE

  40. Molecular interaction studies of Deguelin and its derivatives with Cyclin D1 and Cyclin E in cancer cell signaling pathway: The computational approach

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

    Mr. KIRAN BHARAT LOKHANDE

  41. Molecular Modeling, Docking, Dynamics and Simulation of Gefitinib and its Derivatives with EGFR in Non-small Cell Lung Cancer

    Article • Current Computer - Aided Drug Design, July 2018, Bentham Science Publishers

    Mr. KIRAN BHARAT LOKHANDE

  42. Molecular Docking and Molecular Dynamics Simulation studies of DHFR inhibitors in Plasmodium falciparum

    Article • Canadian Journal of Biotechnology, October 2017, Canadian Journal of Biotechnology

    Mr. KIRAN BHARAT LOKHANDE

  43. Molecular Docking and Molecular Dynamic studies of Phytocompounds with HIF-1 alpha, HIF-2 alpha, and SREBP1c to Explore its Inhibitory Effect on Metabolic disorders and in Cancer

    Article • Canadian Journal of Biotechnology, October 2017, Canadian Journal of Biotechnology

    Mr. KIRAN BHARAT LOKHANDE

  44. In vivo and molecular docking studies using whole extract and phytocompounds of Aegle marmelos fruit protective effects against Isoproterenol-induced Myocardial infarction in rats

    Article • Biomedicine & Pharmacotherapy, July 2017, Elsevier

    Mr. KIRAN BHARAT LOKHANDE