Computational design and discovery of conformationally flexible inhibitors of acetohydroxyacid synthase to overcome drug resistance associated with the W586L mutation

Feng Qin Ji; Cong Wei Niu; Chao Nan Chen; Qiong Chen; Guang Fu Yang; Zhen Xi; Chang Guo Zhan

doi:10.1002/cmdc.200800103

Computational design and discovery of conformationally flexible inhibitors of acetohydroxyacid synthase to overcome drug resistance associated with the W586L mutation

Feng Qin Ji, Cong Wei Niu, Chao Nan Chen, Qiong Chen, Guang Fu Yang, Zhen Xi, Chang Guo Zhan

Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

57 Scopus citations

Abstract

(Figure Presented) Rational design: A series of 2-aroxyl-1,2,4-triazolo[1, 5-c]pyrimidine derivatives were computationally designed (see scheme) and synthesized as conformationally flexible AHAS inhibitors. These compounds could find use as new leads for combating drug resistance.

Original language	English
Pages (from-to)	1203-1206
Number of pages	4
Journal	ChemMedChem
Volume	3
Issue number	8
DOIs	https://doi.org/10.1002/cmdc.200800103
State	Published - Aug 18 2008

Keywords

Enzymes
Inhibitors
Molecular modeling
Rational design

ASJC Scopus subject areas

Drug Discovery
General Pharmacology, Toxicology and Pharmaceutics
Molecular Medicine
Biochemistry
Pharmacology
Organic Chemistry

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10.1002/cmdc.200800103

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abstract = "(Figure Presented) Rational design: A series of 2-aroxyl-1,2,4-triazolo[1, 5-c]pyrimidine derivatives were computationally designed (see scheme) and synthesized as conformationally flexible AHAS inhibitors. These compounds could find use as new leads for combating drug resistance.",

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AU - Niu, Cong Wei

AU - Chen, Chao Nan

AU - Chen, Qiong

AU - Yang, Guang Fu

AU - Xi, Zhen

AU - Zhan, Chang Guo

PY - 2008/8/18

Y1 - 2008/8/18

N2 - (Figure Presented) Rational design: A series of 2-aroxyl-1,2,4-triazolo[1, 5-c]pyrimidine derivatives were computationally designed (see scheme) and synthesized as conformationally flexible AHAS inhibitors. These compounds could find use as new leads for combating drug resistance.

AB - (Figure Presented) Rational design: A series of 2-aroxyl-1,2,4-triazolo[1, 5-c]pyrimidine derivatives were computationally designed (see scheme) and synthesized as conformationally flexible AHAS inhibitors. These compounds could find use as new leads for combating drug resistance.

KW - Enzymes

KW - Inhibitors

KW - Molecular modeling

KW - Rational design

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Computational design and discovery of conformationally flexible inhibitors of acetohydroxyacid synthase to overcome drug resistance associated with the W586L mutation

Abstract

Keywords

ASJC Scopus subject areas

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