分解酵素ブチリルコリンエステラーゼに対する新規阻害剤の提案 <i>Ab initio</i>フラグメントMO計算

村川 孟; 鈴木 智也; Mahmud Tareq Hassan Khan; 栗田 典之

doi:10.11545/ciqs.2014.0_P14

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_P14

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Proposed novel inhibitor for degrading enzyme butyrylcholinesterase

Ab initio fragment MO calculation

*Takeru Murakawa, Tomoya Suzuki, Khan Mahmud Tareq Hassan, Noriyuki Kurita

Author information

Keywords: butyrylcholinesterase, inhibitor, fragment MO calculations

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P14

Details

Abstract

Butyrylcholinesterase (BChE) exists mainly at hippocampus and hydrolyses neurotransmitter acetylcholine. Many types of ligands have been produced to inhibit the activity of BChE. We here investigate the specific interactions between BChE and several types of ligands Kx, using ab initio fragment molecular orbital (FMO) calculations. The FMO calculations highlight the amino acid residues of BChE important for the binding between BChE and Kx. Based on the results, we propose some novel ligands and elucidate that one of the ligands can bind more strongly to BChE than Kx.

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