Presuming the active conformation of tautomerized inhibitor by 3D-QSAR(利用三维构效关系确定互变异构抑制剂的活性构象)

XUHui-ying(许惠英); ZOUJian-wei(邹建卫); WANGYan-hua(王艳花); ZHANGNa(张娜); JINHai-xiao(金海晓)

doi:zjup/1008-9497.2006.33.2.204-208

Zhejiang Daxue xuebao. Lixue ban (Mar 2006)

Presuming the active conformation of tautomerized inhibitor by 3D-QSAR(利用三维构效关系确定互变异构抑制剂的活性构象)

XUHui-ying(许惠英),
ZOUJian-wei(邹建卫),
WANGYan-hua(王艳花),
ZHANGNa(张娜),
JINHai-xiao(金海晓)

Affiliations

XUHui-ying(许惠英): 1.College of Biology and Environment Protection, Zhejiang Shuren University, Hangzhou 310015, China( 1.浙江树人大学生环学院，浙江杭州 310015)
ZOUJian-wei(邹建卫): 2.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China( 2.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)
WANGYan-hua(王艳花): 1.College of Biology and Environment Protection, Zhejiang Shuren University, Hangzhou 310015, China( 1.浙江树人大学生环学院，浙江杭州 310015)
ZHANGNa(张娜): 2.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China( 2.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)
JINHai-xiao(金海晓): 2.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China( 2.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)

DOI
Journal volume & issue: Vol. 33, no. 2
pp. 204 – 208

Abstract

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HPPD酶抑制剂NTBC存在多种互变异构体，其优势构象受溶液环境影响显著，不同的观测手段确定NTBC的优势结构存在差异.本文首次采用了三维构效关系CoMFA和CoMSIA对NTBC类似物的5种可能的活性构象进行了研究.根据NTBC类似物以离子为活性构象得到的CoMFA模型具有最佳预测能力，推测NTBC以离子形式与HPPD键合，该结论与文献通过动力学实验预测的结合模式相吻合，这对进一步研究HPPD与NTBC的作用机理以及开发高效抑制剂提供了理论依据.

Published in Zhejiang Daxue xuebao. Lixue ban

ISSN: 1008-9497 (Print)
Publisher: Zhejiang University Press
Country of publisher: China
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science; Science: Physics
Website: https://www.zjujournals.com/sci/EN/1008-9497/home.shtml

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