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• W4321598907 abstract "B-cell lymphoma 2 (Bcl-2) protein plays a vital role in enhancing malignant cell survival by alleviating programmed cell death. Therefore, Bcl-2 protein has been identified as a charming druggable target for cancer treatment. Venetoclax has enticed considerable attention as a potential Bcl-2 inhibitor. Herein, in-silico computations were executed to search for new venetoclax analogs against the Bcl-2 protein. A library involving 4112 was collected, prepared, and virtually screened against Bcl-2 protein using AutoDock Vina1.1.2 software. Promising analogs in complex with Bcl-2 protein were further submitted to molecular dynamics (MD) simulations, pursued by binding energy computations using the MM-GBSA approach. Compared to venetoclax (ΔGbinding = -51.2 kcal/mol), PubChem-873-158-83 and PubChem-148-422-478 demonstrated greater binding affinities with Bcl-2 protein throughout 100 ns MD simulations with ΔGbinding values of -69.1 and -62.4 kcal/mol, respectively. Structural and energetical analyses unveiled good stabilization of the identified analogs complexed with Bcl-2 protein over the MD course. The pharmacokinetic features of the two identified analogs were anticipated and unveiled the oral bioavailability of these compounds. Further in-vitro/in-vivo biological evaluations around these compounds could assist in identifying anticancer leads towards Bcl-2 protein.Communicated by Ramaswamy H. Sarma." @default.
• W4321598907 created "2023-02-24" @default.
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• W4321598907 date "2023-02-23" @default.
• W4321598907 modified "2023-09-24" @default.
• W4321598907 title "Venetoclax analogs as promising anticancer therapeutics via targeting Bcl-2 protein: <i>in-silico</i> drug discovery study" @default.
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• W4321598907 doi "https://doi.org/10.1080/07391102.2023.2180668" @default.
• W4321598907 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36815250" @default.
• W4321598907 hasPublicationYear "2023" @default.
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