QSAR Studies on 6-(1-Naphthylmethyl) Substituted S-DABO Derivatives as Novel Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors  

作　　者：殷丽琴 余仕问 姚凌峰 何严萍 谢小光 

机构地区：[1]Department of Chemistry,Yunnan University [2]Key Laboratory of Medicinal Chemistry for Natural Resource(Yunnan University),Ministry of Education

出　　处：《Chinese Journal of Structural Chemistry》2008年第10期1214-1222,共9页结构化学（英文）

基　　金：NNSFC(20563005);partially supported by Center for Advanced Studies of Medicinal and Organic Chemistry of Yunnan University

摘　　要：The AM1 and B3LYP methods were employed to calculate the structural properties of 20 6-（1-naphthylmethyl） substituted S-DABO derivatives with β-carbonyl group on the C（2） side chain as novel potent non-nucleoside HIV-1 reverse transcriptase inhibitors. The correlation analysis （CA） and stepwise multiple regression analysis （SMR） were performed. The QSAR models indicate that the physicochemical parameters of Qc9, MRR1, ELUMO, ∏R2 and μ have significant influence on the activities of these derivatives. The substitution of hydrophobic R2 and bulky aromatic R1 to form a conjugated system with the frame of those S-DABO series compounds should be considered to design new potent compounds for anti-HIV-1.The AM1 and B3LYP methods were employed to calculate the structural properties of 20 6-（1-naphthylmethyl） substituted S-DABO derivatives with β-carbonyl group on the C（2） side chain as novel potent non-nucleoside HIV-1 reverse transcriptase inhibitors. The correlation analysis （CA） and stepwise multiple regression analysis （SMR） were performed. The QSAR models indicate that the physicochemical parameters of Qc9, MRR1, ELUMO, ∏R2 and μ have significant influence on the activities of these derivatives. The substitution of hydrophobic R2 and bulky aromatic R1 to form a conjugated system with the frame of those S-DABO series compounds should be considered to design new potent compounds for anti-HIV-1.

关 键 词：S-DABO derivatives correlation analysis stepwise regression analysis QSAR LUMO 

分 类 号：R91[医药卫生—药学]