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The AM1 and B3LYP methods were employed to calculate the structural pro-perties 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 pro-perties 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 = ΠR2 and μ have significant influence on the activities of these derivatives. The substitution of hydrophobic R2 and bulky aromatic R1 to form an conjugated system with the frame of those S-DABO series compounds should be considered to design new potent compounds for anti-HIV-1.