Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors

The HIV-1 protease plays an essential role in the replication cycle of HIV-1; therefore there is a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral replication. The present study targets the discovery of potential inhibitors of HIV-1 protease from a set of...

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Autor principal:	Ammara Akhtar, Waqar Hussain, Nouman Rasool3
Formato:	article
Lenguaje:	EN ES
Publicado:	Pontificia Universidad Javeriana 2019
Materias:	hiv-1; protease; phytochemicals; molecular docking; dft; admet. Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/02d7699223f64ba08153df2efe8c8dfa
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spelling	oai:doaj.org-article:02d7699223f64ba08153df2efe8c8dfa2021-11-16T16:21:09ZProbing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors10.11144/Javeriana.SC24-3.ptpb0122-74832027-1352https://doaj.org/article/02d7699223f64ba08153df2efe8c8dfa2019-10-01T00:00:00Zhttps://revistas.javeriana.edu.co/index.php/scientarium/article/view/22703https://doaj.org/toc/0122-7483https://doaj.org/toc/2027-1352The HIV-1 protease plays an essential role in the replication cycle of HIV-1; therefore there is a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral replication. The present study targets the discovery of potential inhibitors of HIV-1 protease from a set of phytochemicals. From 2505 phytochemicals, 108 compounds were docked, after screening, with the HIV-1 protease to analyze their inhibitory potential against the protease. DFT analysis was also conducted to study the reactivity of strongly docked compounds. Out of 108 phytochemicals, 38 compounds showed binding affinity greater than the desired threshold. Reactivity of these 38 inhibitors was also high as compared to other compounds, based on the DFT results. These results suggest that the selected 38 phytochemicals are drug candidates and they have the potential to be effectively used against HIV in the future. Ammara Akhtar, Waqar Hussain, Nouman Rasool3Pontificia Universidad Javerianaarticlehiv-1; protease; phytochemicals; molecular docking; dft; admet.Science (General)Q1-390ENESUniversitas Scientiarum, Vol 24, Iss 3, Pp 441-464 (2019)
institution	DOAJ
collection	DOAJ
language	EN ES
topic	hiv-1; protease; phytochemicals; molecular docking; dft; admet. Science (General) Q1-390
spellingShingle	hiv-1; protease; phytochemicals; molecular docking; dft; admet. Science (General) Q1-390 Ammara Akhtar, Waqar Hussain, Nouman Rasool3 Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
description	The HIV-1 protease plays an essential role in the replication cycle of HIV-1; therefore there is a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral replication. The present study targets the discovery of potential inhibitors of HIV-1 protease from a set of phytochemicals. From 2505 phytochemicals, 108 compounds were docked, after screening, with the HIV-1 protease to analyze their inhibitory potential against the protease. DFT analysis was also conducted to study the reactivity of strongly docked compounds. Out of 108 phytochemicals, 38 compounds showed binding affinity greater than the desired threshold. Reactivity of these 38 inhibitors was also high as compared to other compounds, based on the DFT results. These results suggest that the selected 38 phytochemicals are drug candidates and they have the potential to be effectively used against HIV in the future.
format	article
author	Ammara Akhtar, Waqar Hussain, Nouman Rasool3
author_facet	Ammara Akhtar, Waqar Hussain, Nouman Rasool3
author_sort	Ammara Akhtar, Waqar Hussain, Nouman Rasool3
title	Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
title_short	Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
title_full	Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
title_fullStr	Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
title_full_unstemmed	Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
title_sort	probing the pharmacological binding properties, and reactivity of selective phytochemicals as potential hiv-1 protease inhibitors
publisher	Pontificia Universidad Javeriana
publishDate	2019
url	https://doaj.org/article/02d7699223f64ba08153df2efe8c8dfa
work_keys_str_mv	AT ammaraakhtarwaqarhussainnoumanrasool3 probingthepharmacologicalbindingpropertiesandreactivityofselectivephytochemicalsaspotentialhiv1proteaseinhibitors
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Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors

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