Advances in QSAR studies of HIV-1 reverse transcriptase inhibitors. 2002

Satya P Gupta
Department of Chemistry, Birla Institute of Technology and Science, Pilani, India.

A review is presented of the recent advances in quantitative structure-activity relationship (QSAR) studies of HIV-1 reverse transcriptase (RT) inhibitors. These inhibitors have been put into two classes: nucleoside RT inhibitors (NRTIs), which are 2',3'-dideoxynucleoside analogues (ddNs), and non-nucleoside RT inhibitors (NNRTIs). For NRTIs (ddNs), which act as competitive inhibitors or alternate substrates of RT and hence interact at the substrate binding site of the enzyme, QSARs have pointed out the major role of the electronic factors governing their activity. For NNRTIs, which bind to a site entirely distinct from the substrate binding site, the activity has been shown to be largely dependent upon the hydrophobic nature of the compounds or substituents. The hydrophobic nature of the active site in the receptor with which the NNRTIs interact provides relatively few possibilities for the molecules to have polar interactions or hydrogen bondings, but QSARs have indicated that NNRTIs do involve some polar interactions and hydrogen bondings with some pockets of the enzyme. QSARs also indicate the significant roles of steric interactions and conformational shape of the molecule.

UI MeSH Term Description Entries
D009705 Nucleosides Purine or pyrimidine bases attached to a ribose or deoxyribose. (From King & Stansfield, A Dictionary of Genetics, 4th ed) Nucleoside,Nucleoside Analog,Nucleoside Analogs,Analog, Nucleoside,Analogs, Nucleoside
D006801 Humans Members of the species Homo sapiens. Homo sapiens,Man (Taxonomy),Human,Man, Modern,Modern Man
D000465 Algorithms A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task. Algorithm
D000818 Animals Unicellular or multicellular, heterotrophic organisms, that have sensation and the power of voluntary movement. Under the older five kingdom paradigm, Animalia was one of the kingdoms. Under the modern three domain model, Animalia represents one of the many groups in the domain EUKARYOTA. Animal,Metazoa,Animalia
D054303 HIV Reverse Transcriptase A reverse transcriptase encoded by the POL GENE of HIV. It is a heterodimer of 66 kDa and 51 kDa subunits that are derived from a common precursor protein. The heterodimer also includes an RNAse H activity (RIBONUCLEASE H, HUMAN IMMUNODEFICIENCY VIRUS) that plays an essential role the viral replication process. Reverse Transcriptase, HIV,Reverse Transcriptase, Human Immunodeficiency Virus,Transcriptase, HIV Reverse
D018894 Reverse Transcriptase Inhibitors Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template. Reverse Transcriptase Inhibitor,Inhibitors, Reverse Transcriptase,Inhibitor, Reverse Transcriptase,Transcriptase Inhibitor, Reverse
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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