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Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry. (Jan Kihlberg)ORCID iD: 0000-0002-8880-9247
Univ Bonn, Pharmaceut Inst, Pharmaceut Chem 2, Bonn, Germany.
Sree Vidyanikethan Coll Pharm, Dept Med & Pharmaceut Chem, Tirupati, Andhra Prades, India.
Murdoch Univ, Ctr Comparat Genom, Perth, WA, Australia.
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2018 (English)In: WIREs Comput Mol Sci, Vol. 8, no 1, article id e1328Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2018. Vol. 8, no 1, article id e1328
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Medicinal Chemistry
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URN: urn:nbn:se:uu:diva-336216DOI: 10.1002/wcms.1328ISI: 000418158400002OAI: oai:DiVA.org:uu-336216DiVA, id: diva2:1165376
Note

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.

Available from: 2017-12-13 Created: 2017-12-13 Last updated: 2018-07-30Bibliographically approved

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Poongavanam, VasanthanathanKihlberg, Jan

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