Prediction and molecular field view of drug resistance in HIV-1 protease mutants.

ABSTRACT: Conquering the mutational drug resistance is a great challenge in anti-HIV drug development and therapy. Quantitatively predicting the mutational drug resistance in molecular level and elucidating the three dimensional structure-resistance relationships for anti-HIV drug targets will help to improve the understanding of the drug resistance mechanism and aid the design of resistance evading inhibitors. Here the MB-QSAR (Mutation-dependent Biomacromolecular Quantitative Structure Activity Relationship) method was employed to predict the molecular drug resistance of HIV-1 protease mutants towards six drugs, and to depict the structure resistance relationships in HIV-1 protease mutants. MB-QSAR models were constructed based on a published data set of K_i values for HIV-1 protease mut

SUBMITTER: Wang B 

PROVIDER: S-EPMC8861105 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature