Journal article
Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol.8(1), e1328
2017
Abstract
The design of inhibitors for human immunodeficiency virus type-1 reverse transcriptase (HIV-1 RT) is one of the most successful approaches for the treatment of HIV infections. Among the HIV-1 RT inhibitors, non-nucleoside reverse transcriptase inhibitors (NNRTIs) constitute a prominent drug class, which includes nevirapine, delavirdine, efavirenz, etravirine, and rilpivirine approved for clinical use. However, the efficiency of many of these drugs has been undermined by drug-resistant variants of HIV-1 RT, and it therefore becomes inevitable to design novel drugs to cope with resistance. Here, we discuss various drug design strategies, which include traditional medicinal chemistry, computational chemistry, and chemical biology approaches. In particular, computational modeling approaches, including machine learning, empirical descriptors-based, force-field, ab initio, and hybrid quantum mechanics/molecular mechanics-based methods are discussed in detail. We foresee that these methods will have a major impact on efforts to guide the design and discovery of the next generation of NNRTIs that combat RT multidrug resistance.
Details
- Title
- Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design
- Authors/Creators
- V. Poongavanam (Author/Creator) - Uppsala UniversityV. Namasivayam (Author/Creator) - University of BonnM. Vanangamudi (Author/Creator) - Sree Vidyanikethan Engineering CollegeH. Al Shamaileh (Author/Creator)R.N. Veedu (Author/Creator) - Murdoch UniversityJ. Kihlberg (Author/Creator) - Uppsala UniversityN.A. Murugan (Author/Creator) - KTH Royal Institute of Technology
- Publication Details
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol.8(1), e1328
- Publisher
- Wiley
- Identifiers
- 991005542089307891
- Copyright
- © 2017 Wiley Periodicals, Inc
- Murdoch Affiliation
- Centre for Comparative Genomics
- Language
- English
- Resource Type
- Journal article
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Source: InCites
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 1 Clinical & Life Sciences
- 1.66 HIV
- 1.66.762 Antiviral Nucleosides
- Web Of Science research areas
- Chemistry, Multidisciplinary
- Mathematical & Computational Biology
- ESI research areas
- Chemistry