Molecular modeling of reverse transcriptase inhibitors: Implications in the treatment of AIDS

Janardan Yadav, Swamy Laxminarayan, Prem Narayan Yadav, Mukund Modak

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

Molecular modeling of interactions between human immunodeficiency virus reverse transcriptase and its inhibitors is carried out. Molecular dynamics and receptor mapping techniques are used to help predict which steric and electronic features of a selected set of inhibitors best correlate with activity. AZT is taken as the template and its superposition with several analogs is carried out along the distal sugar plane (phosphorylation site) of various nucleosides. The stereo plot of the 'receptor map' along with AZT and dideoxy uridine (ddU) is presented. The plot demonstrates that AZT does not show any kind of bumping with the map whereas ddU has some steric overlaps with the map. This is an indication of the fact that the inhibitory properties of ddU are not comparable to those of AZT.

Original languageEnglish (US)
Title of host publicationBiomedical Engineering Perspectives
Subtitle of host publicationHealth Care Technologies for the 1990's and Beyond
PublisherPubl by IEEE
Pages1606-1607
Number of pages2
Editionpt 4
ISBN (Print)0879425598
StatePublished - Dec 1 1990
EventProceedings of the 12th Annual International Conference of the IEEE Engineering in Medicine and Biology Society - Philadelphia, PA, USA
Duration: Nov 1 1990Nov 4 1990

Publication series

NameProceedings of the Annual Conference on Engineering in Medicine and Biology
Numberpt 4
ISSN (Print)0589-1019

Other

OtherProceedings of the 12th Annual International Conference of the IEEE Engineering in Medicine and Biology Society
CityPhiladelphia, PA, USA
Period11/1/9011/4/90

All Science Journal Classification (ASJC) codes

  • Signal Processing
  • Biomedical Engineering
  • Computer Vision and Pattern Recognition
  • Health Informatics

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