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dc.contributor.author
Frey, Kathleen M.
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dc.contributor.author
Bertoletti, Nicole
dc.contributor.author
Chan, Albert H.
dc.contributor.author
Ippolito, Joseph A.
dc.contributor.author
Bollini, Mariela
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dc.contributor.author
Spasov, Krasimir A.
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dc.contributor.author
Jorgensen, William L.
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dc.contributor.author
Anderson, Karen S.
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dc.date.available
2023-07-13T14:35:05Z
dc.date.issued
2022-02
dc.identifier.citation
Frey, Kathleen M.; Bertoletti, Nicole; Chan, Albert H.; Ippolito, Joseph A.; Bollini, Mariela; et al.; Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase; Frontiers Media; Frontiers in Molecular Biosciences; 9; 2-2022; 1-13
dc.identifier.issn
2296-889X
dc.identifier.uri
http://hdl.handle.net/11336/203785
dc.description.abstract
Reverse transcriptase (RT) from the human immunodeficiency virus continues to be an attractive drug target for antiretroviral therapy. June 2022 will commemorate the 30th anniversary of the first Human Immunodeficiency Virus (HIV) RT crystal structure complex that was solved with non-nucleoside reverse transcriptase inhibitor nevirapine. The release of this structure opened opportunities for designing many families of non-nucleoside reverse transcriptase inhibitors (NNRTIs). In paying tribute to the first RT-nevirapine structure, we have developed several compound classes targeting the non-nucleoside inhibitor binding pocket of HIV RT. Extensive analysis of crystal structures of RT in complex with the compounds informed iterations of structure-based drug design. Structures of seven additional complexes were determined and analyzed to summarize key interactions with residues in the non-nucleoside inhibitor binding pocket (NNIBP) of RT. Additional insights comparing structures with antiviral data and results from molecular dynamics simulations elucidate key interactions and dynamics between the nucleotide and non-nucleoside binding sites.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Frontiers Media
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COMPUTATIONAL CHEMISTRY
dc.subject
DRUG DESIGN
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HIV RT
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NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
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STRUCTURAL STUDIES
dc.subject.classification
Otras Ciencias Biológicas
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dc.subject.classification
Ciencias Biológicas
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CIENCIAS NATURALES Y EXACTAS
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dc.title
Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-10T11:59:07Z
dc.journal.volume
9
dc.journal.pagination
1-13
dc.journal.pais
Reino Unido
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dc.description.fil
Fil: Frey, Kathleen M.. University of Yale; Estados Unidos
dc.description.fil
Fil: Bertoletti, Nicole. University of Yale; Estados Unidos
dc.description.fil
Fil: Chan, Albert H.. University of Yale; Estados Unidos
dc.description.fil
Fil: Ippolito, Joseph A.. University of Yale; Estados Unidos
dc.description.fil
Fil: Bollini, Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Investigaciones en Bionanociencias "Elizabeth Jares Erijman"; Argentina. University of Yale; Estados Unidos
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Fil: Spasov, Krasimir A.. University of Yale; Estados Unidos
dc.description.fil
Fil: Jorgensen, William L.. University of Yale; Estados Unidos
dc.description.fil
Fil: Anderson, Karen S.. University of Yale; Estados Unidos
dc.journal.title
Frontiers in Molecular Biosciences
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.frontiersin.org/articles/10.3389/fmolb.2022.805187/full
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3389/fmolb.2022.805187
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