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Delineating binding potential, stability of Sulforaphane-N-acetyl-cysteine in the active site of histone deacetylase 2 and testing its cytotoxicity against distinct cancer lines through stringent molecular dynamics, DFT and cell-based assays.
Ganai SA, Srinivasan P, Rajamanikandan S, Shah BA, Mohan S, Gani M, Padder BA, Qadri RA, Bhat MA, Baba ZA, Yatoo MA. Ganai SA, et al. Chem Biol Drug Des. 2021 Sep;98(3):363-376. doi: 10.1111/cbdd.13854. Epub 2021 Jun 19. Chem Biol Drug Des. 2021. PMID: 33966346
Exploring novel and potent molecules for disrupting DEPTOR-mTOR interaction through structure-steered screening, extra-exactitude molecular docking, prime binding free energy estimation and voguish molecular dynamics.
Shah BA, Ganai SA, Koul AM, Mohan S, Amin A, Wani Z, Majeed U, Rajamanikandan S, Farooq F, Malik FA, Shah NN, Qadri RA. Shah BA, et al. Among authors: ganai sa. J Biomol Struct Dyn. 2022;40(22):12037-12047. doi: 10.1080/07391102.2021.1967785. Epub 2021 Aug 25. J Biomol Struct Dyn. 2022. PMID: 34431457
Evaluation of free radical quenching, anti-inflammatory activity together with anticancer potential of Lychnis coronaria and characterization of novel molecules from its extract through high resolution-liquid chromatography mass spectrometry coupled to structural biochemistry approach.
Ganai SA, Mir MA, Shah BA, Qadri RA, Wani AH, Rajamanikandan S, Sabhat A. Ganai SA, et al. J Biomol Struct Dyn. 2023;41(22):13041-13055. doi: 10.1080/07391102.2023.2173296. Epub 2023 Feb 7. J Biomol Struct Dyn. 2023. PMID: 36749717
39 results