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Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2

Recent pandemic situation of COVID-19 is caused due to SARS-CoV2 and almost all the countries of the world have been affected by this highly contagious virus. Main protease (M(pro)) of this virus is a highly attractive drug target among various other enzymes due to its ability to process poly-protei...

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Autores principales: Srivastava, Vivek, Yadav, Ankush, Sarkar, Paratpar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7556787/
https://www.ncbi.nlm.nih.gov/pubmed/33078096
http://dx.doi.org/10.1016/j.matpr.2020.10.055
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author Srivastava, Vivek
Yadav, Ankush
Sarkar, Paratpar
author_facet Srivastava, Vivek
Yadav, Ankush
Sarkar, Paratpar
author_sort Srivastava, Vivek
collection PubMed
description Recent pandemic situation of COVID-19 is caused due to SARS-CoV2 and almost all the countries of the world have been affected by this highly contagious virus. Main protease (M(pro)) of this virus is a highly attractive drug target among various other enzymes due to its ability to process poly-protein that is the translated product of the SARS-CoV2 RNA. The present study demonstrates molecular docking study of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the M(pro). Docking studies shows that these active compounds bind strongly with some of the amino acid residues in the active site of M(pro) and inhibits the enzyme strongly. GA, L, and G are proposed to be strong inhibitors of the enzyme and the amino acids: His(41), Gly(143), Gln(189), Glu (166), Cys (145), Thr(25), Asn(142), Met(49), Cys(44), Thr(45) and pro(168) present in the active site of M(pro) were shown to make non-covalent interaction with these compounds. In silico ADMET properties prediction also shows that Gg active compounds had good solubility, absorption, permeation, non-toxic, and non– carcinogenic characteristics. Our finding concludes that all of the three active compounds of Gg have the potential to be strong inhibitors for M(pro) of SARS-CoV2 but glycyrrhizic acid has a high binding affinity and a good ADMET properties than the other two.
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spelling pubmed-75567872020-10-15 Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2 Srivastava, Vivek Yadav, Ankush Sarkar, Paratpar Mater Today Proc Article Recent pandemic situation of COVID-19 is caused due to SARS-CoV2 and almost all the countries of the world have been affected by this highly contagious virus. Main protease (M(pro)) of this virus is a highly attractive drug target among various other enzymes due to its ability to process poly-protein that is the translated product of the SARS-CoV2 RNA. The present study demonstrates molecular docking study of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the M(pro). Docking studies shows that these active compounds bind strongly with some of the amino acid residues in the active site of M(pro) and inhibits the enzyme strongly. GA, L, and G are proposed to be strong inhibitors of the enzyme and the amino acids: His(41), Gly(143), Gln(189), Glu (166), Cys (145), Thr(25), Asn(142), Met(49), Cys(44), Thr(45) and pro(168) present in the active site of M(pro) were shown to make non-covalent interaction with these compounds. In silico ADMET properties prediction also shows that Gg active compounds had good solubility, absorption, permeation, non-toxic, and non– carcinogenic characteristics. Our finding concludes that all of the three active compounds of Gg have the potential to be strong inhibitors for M(pro) of SARS-CoV2 but glycyrrhizic acid has a high binding affinity and a good ADMET properties than the other two. Elsevier Ltd. 2022 2020-10-14 /pmc/articles/PMC7556787/ /pubmed/33078096 http://dx.doi.org/10.1016/j.matpr.2020.10.055 Text en © 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the National Conference on Functional Materials: Emerging Technologies and Applications in Materials Science. 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 Article
Srivastava, Vivek
Yadav, Ankush
Sarkar, Paratpar
Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title_full Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title_fullStr Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title_full_unstemmed Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title_short Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-CoV2
title_sort molecular docking and admet study of bioactive compounds of glycyrrhiza glabra against main protease of sars-cov2
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7556787/
https://www.ncbi.nlm.nih.gov/pubmed/33078096
http://dx.doi.org/10.1016/j.matpr.2020.10.055
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