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Members of the BCL\u20102 family of proteins play an important role in the regulation of apoptosis. In this study, an attempt was made to improve the performance of one of the anticancer drugs by designing new analogs of venetoclax (VNT). For this purpose, molecular docking studies were performed to determine the best binding state of VNT and its newly designed derivatives at the protein\u2010binding site to estimate the binding energy. The best analog in terms of free energy was VNT\u201012 with the lowest energy (\u221212.15\u2009kcal\/mol). Finally, to investigate the inhibitory effect of the compounds on BCL\u20102 protein, molecular dynamics simulation was used, and by performing the relevant analyses during the simulation, it was observed that the newly designed ligand had better performance in inhibiting BCL\u20102 protein compared to VNT.<\/jats:p>","DOI":"10.1002\/cbf.3760","type":"journal-article","created":{"date-parts":[[2022,10,19]],"date-time":"2022-10-19T01:58:45Z","timestamp":1666144725000},"page":"58-66","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Development of venetoclax performance using its new derivatives on BCL\u20102 protein inhibition"],"prefix":"10.1002","volume":"41","author":[{"given":"Vahideh","family":"Najafi","sequence":"first","affiliation":[{"name":"Department of Chemistry Graduate University of Advanced Technology  Kerman 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