Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations

In this study, density functional theory (DFT) and docking calculations were systematically performed to study the non-competitive interaction between Hydroxychloroquine (HCQ) and azithromycin (AZTH). The calculated changes in Gibbs free energy and enthalpy (at 310 K) were positive, indicating the n...

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Autores principales: Khalafalla, Mohammed A.H., Hadj Belgacem, Chokri, Abdelrehim, Ismail, Chaieb, Kamel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8129801/
https://www.ncbi.nlm.nih.gov/pubmed/34024911
http://dx.doi.org/10.1016/j.cplett.2021.138745
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author Khalafalla, Mohammed A.H.
Hadj Belgacem, Chokri
Abdelrehim, Ismail
Chaieb, Kamel
author_facet Khalafalla, Mohammed A.H.
Hadj Belgacem, Chokri
Abdelrehim, Ismail
Chaieb, Kamel
author_sort Khalafalla, Mohammed A.H.
collection PubMed
description In this study, density functional theory (DFT) and docking calculations were systematically performed to study the non-competitive interaction between Hydroxychloroquine (HCQ) and azithromycin (AZTH). The calculated changes in Gibbs free energy and enthalpy (at 310 K) were positive, indicating the non-spontaneous formation of HCQ-AZTH specifically in water media. Docking calculation confirmed the obtained DFT result as evident from the different binding sites of both drugs to the SARS-CoV-2 main protease and human angiotensin-converting enzyme 2 (ACE2) proteins. The HCQ-AZTH structure revealed enhanced electrochemical properties, suggesting the synergy between HCQ and AZTH without affecting their therapeutic efficacy against SARS-CoV-2.
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spelling pubmed-81298012021-05-18 Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations Khalafalla, Mohammed A.H. Hadj Belgacem, Chokri Abdelrehim, Ismail Chaieb, Kamel Chem Phys Lett Research Paper In this study, density functional theory (DFT) and docking calculations were systematically performed to study the non-competitive interaction between Hydroxychloroquine (HCQ) and azithromycin (AZTH). The calculated changes in Gibbs free energy and enthalpy (at 310 K) were positive, indicating the non-spontaneous formation of HCQ-AZTH specifically in water media. Docking calculation confirmed the obtained DFT result as evident from the different binding sites of both drugs to the SARS-CoV-2 main protease and human angiotensin-converting enzyme 2 (ACE2) proteins. The HCQ-AZTH structure revealed enhanced electrochemical properties, suggesting the synergy between HCQ and AZTH without affecting their therapeutic efficacy against SARS-CoV-2. Elsevier B.V. 2021-08-16 2021-05-18 /pmc/articles/PMC8129801/ /pubmed/34024911 http://dx.doi.org/10.1016/j.cplett.2021.138745 Text en © 2021 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Research Paper
Khalafalla, Mohammed A.H.
Hadj Belgacem, Chokri
Abdelrehim, Ismail
Chaieb, Kamel
Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title_full Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title_fullStr Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title_full_unstemmed Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title_short Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations
title_sort non-competitive interactions between hydroxychloroquine and azithromycin: systematic density functional, molecular dynamics, and docking calculations
topic Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8129801/
https://www.ncbi.nlm.nih.gov/pubmed/34024911
http://dx.doi.org/10.1016/j.cplett.2021.138745
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