Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses.

ABSTRACT: Quionolone carboxylic acid derivatives as inhibitors of HIV-1 integrase were investigated as a potential class of drugs for the treatment of acquired immunodeficiency syndrome (AIDS). Hologram quantitative structure-activity relationships (HQSAR) and translocation comparative molecular field vector analysis (topomer CoMFA) were applied to a series of 48 quionolone carboxylic acid derivatives. The most effective HQSAR model was obtained using atoms and bonds as fragment distinctions: cross-validation q2 = 0.796, standard error of prediction SDCV = 0.36, the non-cross-validated r2 = 0.967, non-cross validated standard error SD = 0.17, the correlation coefficient of external validation Qext2 = 0.955, and the best hologram length HL = 180. topomer CoMFA models were built based on different fra

SUBMITTER: Tong J 

PROVIDER: S-EPMC5875935 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature