Molecular docking and in silico ADMET study reveals 3-(5-{[4-(aminomethyl) piperidin-1-yl] methyl}-1h-indol-2-yl)-1h-indazole-6-carbonitrile as a potential inhibitor of cancer Osaka thyroid kinase

Afzal Hussain; Ch; an Kumar Verma

Abstract

Molecular docking and in silico ADMET study reveals 3-(5-{[4-(aminomethyl) piperidin-1-yl] methyl}-1h-indol-2-yl)-1h-indazole-6-carbonitrile as a potential inhibitor of cancer Osaka thyroid kinase

COT (Tpl2/MAP3K8) is a serine/threonine kinase that plays a major role in the TNF-alpha production through MEK, ERK pathway and the production of other pro-inflammatory cytokines such as IL-1 beta. It's crucial role in inflammatory diseases and cancer, for finding out the best potent anticancer agent glide tool of the Schrodinger software was used for virtual screening using ligand databases like Drug Bank, MDPI and MayBridge Hitfinder against the target protein. The best compound was identified which can bind in the active site fully and showing good docking score as well as good pharmacokinetics characteristics. ADMET, MM-GBSA and DFT analysis was also done on the selected screened compounds. The compound 3-(5-{[4-(aminomethyl) piperidin-1-yl] methyl}-1H-indol-2-yl)-1Hindazole- 6-carbonitrile (DB07075) was found to be most potent among all the screened compounds. Hopefully compound (DB07075) could be used as anti-cancer agent against cancer, rheumatoid arthritis and various death leading diseases.

Author(s): Afzal Hussain, Chandan Kumar Verma
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