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Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2

In the last three years, COVID-19 has impacted the world with back-to-back waves leading to devastating consequences. SARS-CoV-2, the causative agent of COVID-19, was first detected in 2019 and since then has spread to 228 countries. Even though the primary focus of research groups was diverted to f...

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Autores principales: Chugh, Ananya, Sehgal, Ishita, Khurana, Nimisha, Verma, Kangna, Rolta, Rajan, Vats, Pranjal, Salaria, Deeksha, Fadare, Olatomide A., Awofisayo, Oladoja, Verma, Anita, Phartyal, Rajendra, Verma, Mansi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9815891/
https://www.ncbi.nlm.nih.gov/pubmed/36619821
http://dx.doi.org/10.1007/s13205-022-03450-6
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author Chugh, Ananya
Sehgal, Ishita
Khurana, Nimisha
Verma, Kangna
Rolta, Rajan
Vats, Pranjal
Salaria, Deeksha
Fadare, Olatomide A.
Awofisayo, Oladoja
Verma, Anita
Phartyal, Rajendra
Verma, Mansi
author_facet Chugh, Ananya
Sehgal, Ishita
Khurana, Nimisha
Verma, Kangna
Rolta, Rajan
Vats, Pranjal
Salaria, Deeksha
Fadare, Olatomide A.
Awofisayo, Oladoja
Verma, Anita
Phartyal, Rajendra
Verma, Mansi
author_sort Chugh, Ananya
collection PubMed
description In the last three years, COVID-19 has impacted the world with back-to-back waves leading to devastating consequences. SARS-CoV-2, the causative agent of COVID-19, was first detected in 2019 and since then has spread to 228 countries. Even though the primary focus of research groups was diverted to fight against COVID-19, yet no dedicated drug has been developed to combat the emergent life-threatening medical conditions. In this study, 35 phytocompounds and 43 drugs were investigated for comparative docking analysis. Molecular docking and virtual screening were performed against SARS-CoV-2 spike glycoprotein of 13 variants using AutoDock Vina tool 1.5.6 and Discovery Studio, respectively, to identify the most efficient drugs. Selection of the most suitable compounds with the best binding affinity was done after screening for toxicity, ADME (absorption, distribution, metabolism and excretion) properties and drug-likeliness. The potential candidates were discovered to be Liquiritin (binding affinities ranging between −7.0 and −8.1 kcal/mol for the 13 variants) and Apigenin (binding affinities ranging between −6.8 and −7.3 kcal/mol for the 13 variants) based on their toxicity and consistent binding affinity with the Spike protein of all variants. The stability of the protein–ligand complex was determined using Molecular dynamics (MD) simulation of Apigenin with the Delta plus variant of SARS-CoV-2. Furthermore, Liquiritin and Apigenin were also found to be less toxic than the presently used drugs and showed promising results based on in silico studies, though, confirmation using in vitro studies is required. This in-depth comparative investigation suggests potential drug candidates to fight against SARS-CoV-2 variants. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13205-022-03450-6.
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spelling pubmed-98158912023-01-06 Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2 Chugh, Ananya Sehgal, Ishita Khurana, Nimisha Verma, Kangna Rolta, Rajan Vats, Pranjal Salaria, Deeksha Fadare, Olatomide A. Awofisayo, Oladoja Verma, Anita Phartyal, Rajendra Verma, Mansi 3 Biotech Original Article In the last three years, COVID-19 has impacted the world with back-to-back waves leading to devastating consequences. SARS-CoV-2, the causative agent of COVID-19, was first detected in 2019 and since then has spread to 228 countries. Even though the primary focus of research groups was diverted to fight against COVID-19, yet no dedicated drug has been developed to combat the emergent life-threatening medical conditions. In this study, 35 phytocompounds and 43 drugs were investigated for comparative docking analysis. Molecular docking and virtual screening were performed against SARS-CoV-2 spike glycoprotein of 13 variants using AutoDock Vina tool 1.5.6 and Discovery Studio, respectively, to identify the most efficient drugs. Selection of the most suitable compounds with the best binding affinity was done after screening for toxicity, ADME (absorption, distribution, metabolism and excretion) properties and drug-likeliness. The potential candidates were discovered to be Liquiritin (binding affinities ranging between −7.0 and −8.1 kcal/mol for the 13 variants) and Apigenin (binding affinities ranging between −6.8 and −7.3 kcal/mol for the 13 variants) based on their toxicity and consistent binding affinity with the Spike protein of all variants. The stability of the protein–ligand complex was determined using Molecular dynamics (MD) simulation of Apigenin with the Delta plus variant of SARS-CoV-2. Furthermore, Liquiritin and Apigenin were also found to be less toxic than the presently used drugs and showed promising results based on in silico studies, though, confirmation using in vitro studies is required. This in-depth comparative investigation suggests potential drug candidates to fight against SARS-CoV-2 variants. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13205-022-03450-6. Springer International Publishing 2023-01-05 2023-01 /pmc/articles/PMC9815891/ /pubmed/36619821 http://dx.doi.org/10.1007/s13205-022-03450-6 Text en © King Abdulaziz City for Science and Technology 2023, Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
spellingShingle Original Article
Chugh, Ananya
Sehgal, Ishita
Khurana, Nimisha
Verma, Kangna
Rolta, Rajan
Vats, Pranjal
Salaria, Deeksha
Fadare, Olatomide A.
Awofisayo, Oladoja
Verma, Anita
Phartyal, Rajendra
Verma, Mansi
Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title_full Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title_fullStr Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title_full_unstemmed Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title_short Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
title_sort comparative docking studies of drugs and phytocompounds for emerging variants of sars-cov-2
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9815891/
https://www.ncbi.nlm.nih.gov/pubmed/36619821
http://dx.doi.org/10.1007/s13205-022-03450-6
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