Structural dynamics and in silico design of pyrazolopyran-based inhibitors against Plasmodium serine hydroxymethyltransferases

Pitchayathida Mee-udorn,Bodee Nutho, Romchalee Chootrakool,Somchart Maenpuen,Ubolsree Leartsakulpanich,Penchit Chitnumsub,Thanyada Rungrotmongkol

Journal of Molecular Liquids（2022）

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摘要

•The Plasmodium SHMT inhibitors, pyrazolopyran(+)-85 and (+)-86, were explored by MD simulations.•The residues L124, G128, H129, L130, K139, N356, and T357 played an essential for inhibitors binding.•Pyrazolopyran(+)-86 exhibited a more favorable binding affinity to Plasmodium SHMT than (+)-85.•Pyrazolopyran(+)-86 was chosen as a template for structure-based drug design.

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关键词

Serine hydroxymethyltransferase,Plasmodium falciparum,Plasmodium vivax,Pyrazolopyrans,Computational simulations

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