Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations

Ryosuke Takeda,Ittetsu Kobayashi,Rie Suzuki,Kentaro Kawai,Atsushi Kittaka,Midori Takimoto-Kamimura,Noriyuki Kurita

Journal of Molecular Graphics and Modelling（2018）

引用 14|浏览18

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摘要

Interacting structures between VDR residues (Tyr143, Asp144, Arg274 and His305) and the novel derivative D5b proposed in the present study; green and blue dashed lines indicate hydrogen-bonding and CH-π interactions, respectively.

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关键词

Molecular simulation,Fragment molecular orbital,Vitamin D receptor,Inhibitor,Protein ligand interactions

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