molecules of the month

compound 14

potent HIV-1 protease inhibitor

in vitro activity (IC50 = 0.0071 μM, EC50 = 0.86 μM)

from “pocket-to-lead” virtual screen and SBDD

J. Med. Chem.

Shionogi, Osaka, JP

compound 14 chemical structure, potent HIV-1 protease inhibitor - Shionogi, Osaka, JP
2 mins read

Context.  “Compound 14” (Shionogi) is an HIV-1 protease inhibitor being developed for HIV treatment. Despite the existence of two generations and a total of nine approved agents targeting the well-validated HIV-1 protease, issues with drug resistance and toxicity still persist, highlighting the need for novel agents with unique mechanisms of action. BMS scientists adopted a novel “Pocket-to-Lead” strategy utilizing HIV-1 as the target to identify and optimize “compound 14” which exhibited promising in vitro efficacy and could provide a useful tool to further develop novel inhibitors targeting the protein. Hit-Finding Strategy.  A novel strategy named “Pocket-to-Lead” employed docking and de novo design. This strategy was applied to the Shionogi Virtual Library (SVL). As a result of the virtual screening, a…

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