Synthesis, stereochemistry and in vitro STD NMR and in silico HIV-1 PR enzyme-binding potential of MBH-derived inhibitors

Matshawandile Tukulula,Idris A. Olasupo,Grace C. Mugumbate,Kevin A. Lobb,Rosalyn Klein,Yasien Sayed,Tendamudzimu Tshiwawa,Perry T. Kaye

Journal of Molecular Structure（2022）

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摘要

•Novel MBH-derived adducts synthesised as potential HIV-1 PR inhibitors•Stereochemical analysis using NOE NMR and computer modelling methods•STD NMR and in silico docking methods used to explore inhibition potential

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关键词

Morita-Baylis-Hillman,HIV-1 protease inhibitors,In silico docking,Stereochemistry

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