QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors

Application of the Large-scale Database to the Qsar Modeling of the Hiv-1 Reverse Transcriptase Inhibitors

1 , A. Urusova 1 , A. Zakharov 2 , M. Nicklaus 2 , V. Poroikov 1 APPLICATION OF THE LARGE-SCALE DATABASE TO THE QSAR MODELING OF THE HIV-1 REVERSE TRANSCRIPTASE INHIBITORS 1 Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, Pogodinskaya Str., 10 Building 8, Moscow, Russia, 119121; 2 CADD Group, Chemical Biology Laboratory, Center for Cancer Research, Nation...

How to Increase the Concordance of the Experimental Data for Qsar Modeling: Case Study for Hiv-1 Reverse Transcriptase Inhibitors

2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors

2D and 3D QSAR studies were applied on a set of 28 diarylpyrimidine derivatives to model and understand their HIV-1 reverse transcriptase (RT) inhibitory activities. Special cares were taken to build our set of molecules according to their bioactive conformations which is crucial to elaborate good QSAR models. 2D QSAR was performed using the heuristic method in CODESSA which had led to a linear...

HIV Nucleoside Reverse Transcriptase Inhibitors

Currently, 16 antiretroviral drugs are approved for treatment of HIV infection. However, even the best currently available regimens pose challenges with regard to adherence, toxicity, antiviral activity, and resistance. New drug development thus confronts the need for improved convenience and tolerability, reduced toxicity, and improved activity against both wild-type and drug-resistant viruses...

Nonnucleoside reverse transcriptase inhibitors are chemical enhancers of dimerization of the HIV type 1 reverse transcriptase.

Nonnucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors of the HIV type 1 (HIV-1) reverse transcriptase (RT). Yeast grown in the presence of many of these drugs exhibited dramatically increased association of the p66 and p51 subunits of the HIV-1 RT as reported by a yeast two-hybrid assay. The enhancement required drug binding by RT; introduction of a drug-resistance m...