Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19

The Covid-19 pandemics caused by SARS-CoV-19, and the inadequacy of targeted medications, compelled scientists to seek new antiviral drugs. We present our current understanding of plant extracts containing polyphenols that inhibit Covid-19. Natural phytochemicals (polyphenols) derived from plants ha...

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Autores principales:	Ahmad Irfan, Muhammad Imran, Noreen Khalid, Riaz Hussain, Muhammad Asim Raza Basra, Tanwir Khaliq, Mohsin Shahzad, Mohamed Hussien, Asma Tufail Shah, Muhammad Abdul Qayyum, Abdullah G. Al-Sehemi, Mohammed A. Assiri
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Antiviral Molecular docking SARS-CoV-2 Ionization potential Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/627c0422f89a434093b02ce2937be72b
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spelling	oai:doaj.org-article:627c0422f89a434093b02ce2937be72b2021-11-12T04:27:30ZIsolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-191319-610310.1016/j.jscs.2021.101358https://doaj.org/article/627c0422f89a434093b02ce2937be72b2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1319610321001630https://doaj.org/toc/1319-6103The Covid-19 pandemics caused by SARS-CoV-19, and the inadequacy of targeted medications, compelled scientists to seek new antiviral drugs. We present our current understanding of plant extracts containing polyphenols that inhibit Covid-19. Natural phytochemicals (polyphenols) derived from plants have the potential to establish research using extracts and/or individual compounds in the treatment and prevention of coronavirus. The polyphenolic drugs (antivirus) capable of inhibiting the coronavirus protein, that are vital for infection and virus replication. The benefit of phytochemicals is that they promote patient well-being while causing minimal side effects. To understand the antiviral behavior of isolated phytochemicals 1–6, various molecular descriptors, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMO) were investigated. A systematic analysis of isolated phytochemicals was accomplished then molecular descriptors, docking score, active sites, and FMOs energies were compared to the commonly used drugs recently to treat COVID19, namely favipiravir, remdesivir dexamethasone and hydroxychloroquine. Using a molecular docking technique, we demonstrate for the first time that these plant phytochemicals can be inhibited by the core protease (6LU7) protein of COVID19.Ahmad IrfanMuhammad ImranNoreen KhalidRiaz HussainMuhammad Asim Raza BasraTanwir KhaliqMohsin ShahzadMohamed HussienAsma Tufail ShahMuhammad Abdul QayyumAbdullah G. Al-SehemiMohammed A. AssiriElsevierarticleAntiviralMolecular dockingSARS-CoV-2Ionization potentialChemistryQD1-999ENJournal of Saudi Chemical Society, Vol 25, Iss 12, Pp 101358- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Antiviral Molecular docking SARS-CoV-2 Ionization potential Chemistry QD1-999
spellingShingle	Antiviral Molecular docking SARS-CoV-2 Ionization potential Chemistry QD1-999 Ahmad Irfan Muhammad Imran Noreen Khalid Riaz Hussain Muhammad Asim Raza Basra Tanwir Khaliq Mohsin Shahzad Mohamed Hussien Asma Tufail Shah Muhammad Abdul Qayyum Abdullah G. Al-Sehemi Mohammed A. Assiri Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
description	The Covid-19 pandemics caused by SARS-CoV-19, and the inadequacy of targeted medications, compelled scientists to seek new antiviral drugs. We present our current understanding of plant extracts containing polyphenols that inhibit Covid-19. Natural phytochemicals (polyphenols) derived from plants have the potential to establish research using extracts and/or individual compounds in the treatment and prevention of coronavirus. The polyphenolic drugs (antivirus) capable of inhibiting the coronavirus protein, that are vital for infection and virus replication. The benefit of phytochemicals is that they promote patient well-being while causing minimal side effects. To understand the antiviral behavior of isolated phytochemicals 1–6, various molecular descriptors, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMO) were investigated. A systematic analysis of isolated phytochemicals was accomplished then molecular descriptors, docking score, active sites, and FMOs energies were compared to the commonly used drugs recently to treat COVID19, namely favipiravir, remdesivir dexamethasone and hydroxychloroquine. Using a molecular docking technique, we demonstrate for the first time that these plant phytochemicals can be inhibited by the core protease (6LU7) protein of COVID19.
format	article
author	Ahmad Irfan Muhammad Imran Noreen Khalid Riaz Hussain Muhammad Asim Raza Basra Tanwir Khaliq Mohsin Shahzad Mohamed Hussien Asma Tufail Shah Muhammad Abdul Qayyum Abdullah G. Al-Sehemi Mohammed A. Assiri
author_facet	Ahmad Irfan Muhammad Imran Noreen Khalid Riaz Hussain Muhammad Asim Raza Basra Tanwir Khaliq Mohsin Shahzad Mohamed Hussien Asma Tufail Shah Muhammad Abdul Qayyum Abdullah G. Al-Sehemi Mohammed A. Assiri
author_sort	Ahmad Irfan
title	Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
title_short	Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
title_full	Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
title_fullStr	Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
title_full_unstemmed	Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
title_sort	isolation of phytochemicals from malva neglecta wallr and their quantum chemical, molecular docking exploration as active drugs against covid-19
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/627c0422f89a434093b02ce2937be72b
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Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19

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