Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

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发布日期 2021-01-21

DOI 10.1039/D0MD00353K

影响因子 0

作者

Yuichiro Akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, Sachiko Itono, Rina Kaki, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, Mitsuyuki Shimada, David Shum, Nao-aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles Mowbray, Benjamin Perry

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摘要

An innovative pre-competitive virtual screening collaboration was engaged to validate and subsequently explore an imidazo[1,2-a]pyridine screening hit for visceral leishmaniasis. In silico probing of five proprietary pharmaceutical company libraries enabled rapid expansion of the hit chemotype, alleviating initial concerns about the core chemical structure while simultaneously improving antiparasitic activity and selectivity index relative to the background cell line. Subsequent hit optimization informed by the structure–activity relationship enabled by this virtual screening allowed thorough investigation of the pharmacophore, opening avenues for further improvement and optimization of the chemical series.

期刊推荐

Current Topics in Medicinal Chemistry

Organic & Biomolecular Chemistry

Molecular Cancer Therapeutics

Mini-Reviews in Organic Chemistry

Dalton Transactions

Nature Methods

Catalysis Surveys from Asia

Annual Review of Materials Research

Phytochemistry Reviews

Current Organic Synthesis

来源期刊

RSC Medicinal Chemistry

CiteScore: 0

自引率: 0%

年发文量: 0

Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

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来源期刊

RSC Medicinal Chemistry

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