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Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents

Reverse Transcriptase (RT) inhibitors are highly promising agents for use as an effective anti-retroviral therapy (HAART) which is typically a combination of three or four antiretroviral drugs. We used direct drug design approach to discover new chemical entities for the target protein. The validate...

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Detalles Bibliográficos
Autores principales: Alharbi, Ahmed, Alshaghdali, Khalid, Saeed, Amir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8503775/
https://www.ncbi.nlm.nih.gov/pubmed/34675458
http://dx.doi.org/10.6026/97320630016736
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author Alharbi, Ahmed
Alshaghdali, Khalid
Saeed, Amir
author_facet Alharbi, Ahmed
Alshaghdali, Khalid
Saeed, Amir
author_sort Alharbi, Ahmed
collection PubMed
description Reverse Transcriptase (RT) inhibitors are highly promising agents for use as an effective anti-retroviral therapy (HAART) which is typically a combination of three or four antiretroviral drugs. We used direct drug design approach to discover new chemical entities for the target protein. The validated template of the protein targeting reverse transcriptase PDB ID 1JKH was extracted for three sites hydrophobic, steric, and electronic parameters explain the interactions at the active site by the inhibitors. We used the Zinc library of compounds to explore the possible leads for HAART through RT inhibition. We report 12 new chemical entities with possible activity against the targeted viral protein. These leads will provide new therapeutic means in antiretroviral therapy.
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spelling pubmed-85037752021-10-20 Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents Alharbi, Ahmed Alshaghdali, Khalid Saeed, Amir Bioinformation Research Article Reverse Transcriptase (RT) inhibitors are highly promising agents for use as an effective anti-retroviral therapy (HAART) which is typically a combination of three or four antiretroviral drugs. We used direct drug design approach to discover new chemical entities for the target protein. The validated template of the protein targeting reverse transcriptase PDB ID 1JKH was extracted for three sites hydrophobic, steric, and electronic parameters explain the interactions at the active site by the inhibitors. We used the Zinc library of compounds to explore the possible leads for HAART through RT inhibition. We report 12 new chemical entities with possible activity against the targeted viral protein. These leads will provide new therapeutic means in antiretroviral therapy. Biomedical Informatics 2020-10-31 /pmc/articles/PMC8503775/ /pubmed/34675458 http://dx.doi.org/10.6026/97320630016736 Text en © 2020 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research Article
Alharbi, Ahmed
Alshaghdali, Khalid
Saeed, Amir
Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title_full Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title_fullStr Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title_full_unstemmed Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title_short Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents
title_sort molecular docking based design of inhibitors for viral non-nucleosidase as potential anti-retroviral agents
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8503775/
https://www.ncbi.nlm.nih.gov/pubmed/34675458
http://dx.doi.org/10.6026/97320630016736
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