Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy

Herbal active compound with immunoregulator ability is considered a potential therapy for COVID-19 oral manifestation by downregulating pro-inflammatory cytokine storm. Meanwhile, anthocyanin and ternatin are the active compounds in Clitoria ternatea, which may act as a potential immunoregulator for...

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Autores principales:	Alexander Patera Nugraha, Desintya Rahmadhani, Martining Shoffa Puspitaningrum, Yuniar Rizqianti, Viol Dhea Kharisma, Diah Savitri Ernawati
Formato:	article
Lenguaje:	EN
Publicado:	Wolters Kluwer Medknow Publications 2021
Materias:	anthocyanins clitoria ternatea covid-19 infectious disease medicine ternatin Therapeutics. Pharmacology RM1-950 Pharmacy and materia medica RS1-441
Acceso en línea:	https://doaj.org/article/81a7be990a45469aa0d42f7786197234
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spelling	oai:doaj.org-article:81a7be990a45469aa0d42f77861972342021-11-12T10:17:53ZMolecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy2231-40400976-209410.4103/japtr.japtr_126_21https://doaj.org/article/81a7be990a45469aa0d42f77861972342021-01-01T00:00:00Zhttp://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=4;spage=362;epage=367;aulast=Nugrahahttps://doaj.org/toc/2231-4040https://doaj.org/toc/0976-2094Herbal active compound with immunoregulator ability is considered a potential therapy for COVID-19 oral manifestation by downregulating pro-inflammatory cytokine storm. Meanwhile, anthocyanin and ternatin are the active compounds in Clitoria ternatea, which may act as a potential immunoregulator for COVID-19 therapy. The intention of this investigation was to investigate anthocyanin and ternatin as active compounds in C. ternatea that may be able to increase anti-inflammatory cytokine and inhibit pro-inflammatory cytokine and key proteins of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). This study implemented bioinformatic approach to analyze anthocyanin and ternatin as active compounds in C. ternatea with anti- and pro-inflammatory cytokines and antiviral examination history through blind molecular docking study (in silico). Moreover, anthocyanins and ternatin were obtained from PubChem database by minimizing ligand structure in PyRx software to increase the flexibility. RCSB database was employed for preparing the protein samples consisting of interleukin (IL)-6, SARS-CoV-2-ACE2 glycoprotein complex, tumor necrosis factor-α receptor (TNF-αR), matrix metalloproteinase-9 (MMP-9), IL-6, IL-10, and human beta defensin-2 (HBD-2). In addition, The PyMol sofware was used to sterilize the protein samples to obtain the molecular docking optimization. This investigation found that, in the molecular docking simulation, the anthocyanin and ternatin showed producing the negative binding affinity to the ACE2 domain which interacted with RBD glycoprotein SARS-CoV-2. Anthocyanin and ternatin were then predicted to be able to influence any inhibitory activity of TNF-αR, MMP-9, and IL-6; increase IL-10; and increase HBD2 binding affinity values negatively. It can be predicted through molecular docking that anthocyanin and ternatin as the active compounds in C. ternatea contribute as a potential agent for COVID-19 oral manifestation therapy.Alexander Patera NugrahaDesintya RahmadhaniMartining Shoffa PuspitaningrumYuniar RizqiantiViol Dhea KharismaDiah Savitri ErnawatiWolters Kluwer Medknow Publicationsarticleanthocyaninsclitoria ternateacovid-19infectious diseasemedicineternatinTherapeutics. PharmacologyRM1-950Pharmacy and materia medicaRS1-441ENJournal of Advanced Pharmaceutical Technology & Research, Vol 12, Iss 4, Pp 362-367 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	anthocyanins clitoria ternatea covid-19 infectious disease medicine ternatin Therapeutics. Pharmacology RM1-950 Pharmacy and materia medica RS1-441
spellingShingle	anthocyanins clitoria ternatea covid-19 infectious disease medicine ternatin Therapeutics. Pharmacology RM1-950 Pharmacy and materia medica RS1-441 Alexander Patera Nugraha Desintya Rahmadhani Martining Shoffa Puspitaningrum Yuniar Rizqianti Viol Dhea Kharisma Diah Savitri Ernawati Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
description	Herbal active compound with immunoregulator ability is considered a potential therapy for COVID-19 oral manifestation by downregulating pro-inflammatory cytokine storm. Meanwhile, anthocyanin and ternatin are the active compounds in Clitoria ternatea, which may act as a potential immunoregulator for COVID-19 therapy. The intention of this investigation was to investigate anthocyanin and ternatin as active compounds in C. ternatea that may be able to increase anti-inflammatory cytokine and inhibit pro-inflammatory cytokine and key proteins of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). This study implemented bioinformatic approach to analyze anthocyanin and ternatin as active compounds in C. ternatea with anti- and pro-inflammatory cytokines and antiviral examination history through blind molecular docking study (in silico). Moreover, anthocyanins and ternatin were obtained from PubChem database by minimizing ligand structure in PyRx software to increase the flexibility. RCSB database was employed for preparing the protein samples consisting of interleukin (IL)-6, SARS-CoV-2-ACE2 glycoprotein complex, tumor necrosis factor-α receptor (TNF-αR), matrix metalloproteinase-9 (MMP-9), IL-6, IL-10, and human beta defensin-2 (HBD-2). In addition, The PyMol sofware was used to sterilize the protein samples to obtain the molecular docking optimization. This investigation found that, in the molecular docking simulation, the anthocyanin and ternatin showed producing the negative binding affinity to the ACE2 domain which interacted with RBD glycoprotein SARS-CoV-2. Anthocyanin and ternatin were then predicted to be able to influence any inhibitory activity of TNF-αR, MMP-9, and IL-6; increase IL-10; and increase HBD2 binding affinity values negatively. It can be predicted through molecular docking that anthocyanin and ternatin as the active compounds in C. ternatea contribute as a potential agent for COVID-19 oral manifestation therapy.
format	article
author	Alexander Patera Nugraha Desintya Rahmadhani Martining Shoffa Puspitaningrum Yuniar Rizqianti Viol Dhea Kharisma Diah Savitri Ernawati
author_facet	Alexander Patera Nugraha Desintya Rahmadhani Martining Shoffa Puspitaningrum Yuniar Rizqianti Viol Dhea Kharisma Diah Savitri Ernawati
author_sort	Alexander Patera Nugraha
title	Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
title_short	Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
title_full	Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
title_fullStr	Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
title_full_unstemmed	Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy
title_sort	molecular docking of anthocyanins and ternatin in clitoria ternatea as coronavirus disease oral manifestation therapy
publisher	Wolters Kluwer Medknow Publications
publishDate	2021
url	https://doaj.org/article/81a7be990a45469aa0d42f7786197234
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Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy

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