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In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus

OBJECTIVE: The study was performed to evaluate in silico binding ability of lutein and rosmarinic acid (RA) with the envelope domain III (EDIII) proteins of the four serotypes of dengue virus (DENV), enlightening potential antiviral activity of the two compounds. MATERIALS AND METHODS: EDIII protein...

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Autores principales: Panchal, Ritesh, Bapat, Sanket, Mukherjee, Sandeepan, Chowdhary, Abhay
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Wolters Kluwer - Medknow 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8764985/
https://www.ncbi.nlm.nih.gov/pubmed/34975135
http://dx.doi.org/10.4103/ijp.IJP_576_19
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author Panchal, Ritesh
Bapat, Sanket
Mukherjee, Sandeepan
Chowdhary, Abhay
author_facet Panchal, Ritesh
Bapat, Sanket
Mukherjee, Sandeepan
Chowdhary, Abhay
author_sort Panchal, Ritesh
collection PubMed
description OBJECTIVE: The study was performed to evaluate in silico binding ability of lutein and rosmarinic acid (RA) with the envelope domain III (EDIII) proteins of the four serotypes of dengue virus (DENV), enlightening potential antiviral activity of the two compounds. MATERIALS AND METHODS: EDIII protein structures for the four DENV serotypes were retrieved from RCSB Protein data bank (PDB) and used as receptors. Four ligands of lutein and four of RA were selected from the ZINC database and used for computational molecular docking and ligand interaction analysis with the four receptors using bioinformatics tools like AutoDock Vina and Molecular Operating Environment (MOE) software. RESULTS: The EDIII of the four serotypes demonstrated significant interaction with ligands of lutein and RA. RA ligand ZINC00899870, particularly presented best binding energy values of -6.4, -7.0, and -6.9 kcal/mol with EDIII of serotype DENV-1, DENV-2, and DENV-4 respectively. Whereas, lutein ligand, ZINC14879959 presented best binding energy value of -7.9 kcal/mol for EDIII of serotype DENV-3. From the results predicted by MOE, the hydroxyl (OH) of 3, 4-dihydroxyphenyl group of RA ligand ZINC00899870 is actively involved in interaction with all four serotypes. CONCLUSION: RA is a competent candidate for further evaluation of potential in vitro antiviral activity that can be effective in conferring protection against the four serotypes of DENV.
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spelling pubmed-87649852022-02-03 In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus Panchal, Ritesh Bapat, Sanket Mukherjee, Sandeepan Chowdhary, Abhay Indian J Pharmacol Research Article OBJECTIVE: The study was performed to evaluate in silico binding ability of lutein and rosmarinic acid (RA) with the envelope domain III (EDIII) proteins of the four serotypes of dengue virus (DENV), enlightening potential antiviral activity of the two compounds. MATERIALS AND METHODS: EDIII protein structures for the four DENV serotypes were retrieved from RCSB Protein data bank (PDB) and used as receptors. Four ligands of lutein and four of RA were selected from the ZINC database and used for computational molecular docking and ligand interaction analysis with the four receptors using bioinformatics tools like AutoDock Vina and Molecular Operating Environment (MOE) software. RESULTS: The EDIII of the four serotypes demonstrated significant interaction with ligands of lutein and RA. RA ligand ZINC00899870, particularly presented best binding energy values of -6.4, -7.0, and -6.9 kcal/mol with EDIII of serotype DENV-1, DENV-2, and DENV-4 respectively. Whereas, lutein ligand, ZINC14879959 presented best binding energy value of -7.9 kcal/mol for EDIII of serotype DENV-3. From the results predicted by MOE, the hydroxyl (OH) of 3, 4-dihydroxyphenyl group of RA ligand ZINC00899870 is actively involved in interaction with all four serotypes. CONCLUSION: RA is a competent candidate for further evaluation of potential in vitro antiviral activity that can be effective in conferring protection against the four serotypes of DENV. Wolters Kluwer - Medknow 2021 2021-12-30 /pmc/articles/PMC8764985/ /pubmed/34975135 http://dx.doi.org/10.4103/ijp.IJP_576_19 Text en Copyright: © 2021 Indian Journal of Pharmacology https://creativecommons.org/licenses/by-nc-sa/4.0/This is an open access journal, and articles are distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as appropriate credit is given and the new creations are licensed under the identical terms.
spellingShingle Research Article
Panchal, Ritesh
Bapat, Sanket
Mukherjee, Sandeepan
Chowdhary, Abhay
In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title_full In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title_fullStr In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title_full_unstemmed In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title_short In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
title_sort in silico binding analysis of lutein and rosmarinic acid against envelope domain iii protein of dengue virus
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8764985/
https://www.ncbi.nlm.nih.gov/pubmed/34975135
http://dx.doi.org/10.4103/ijp.IJP_576_19
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