<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate

Red bulbs of Eleutherine americana (Aubl.) Merr. ex K. Heyne has been known for its high content of naphthoquinones that have antifungal and antiparasitic activities. In this research, in silico interaction study was performed between 31 compounds reported to be found in E. americana with the select...

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Autores principales:	Sophi Damayanti, Nadiyah Athifah Salim Martak, Benny Permana, Adi Suwandi, Rika Hartati, Indra Wibowo
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	fungal infection toxoplasmosis eleutherine americana molecular docking aquatic toxicity Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/b87a20d575374e5195f41c84f7b0a853
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spelling	oai:doaj.org-article:b87a20d575374e5195f41c84f7b0a8532021-12-02T12:59:09Z<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate1411-94202460-157810.22146/ijc.48570https://doaj.org/article/b87a20d575374e5195f41c84f7b0a8532020-06-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/48570https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Red bulbs of Eleutherine americana (Aubl.) Merr. ex K. Heyne has been known for its high content of naphthoquinones that have antifungal and antiparasitic activities. In this research, in silico interaction study was performed between 31 compounds reported to be found in E. americana with the selected target proteins for antifungal and antitoxoplasmosis activity using the molecular docking method. An ORPs (OSBP-related proteins), Osh4 (PDB ID: 1ZHX), and N-myristoyltransferase (Nmt, PDB ID: 1IYL) were used as the antifungal target proteins. Toxoplasma gondii purine nucleoside phosphorylase (TgPNP, PDB ID: 3MB8) and calcium-dependent protein kinase-1 (TgCDPK1, PDB ID: 4M84) were used as antitoxoplasmosis target proteins. Three-dimensional structures of the test compounds were made and optimized using GaussView 6.0 and Gaussian 09W. The target proteins were prepared using the Discovery Studio 2016 Program. Aquatic toxicity prediction as the preliminary assessment of the safety of the compounds was performed using ECOSAR v2.0. The results suggest that the compound having both the smallest free binding energy compared with positive control and other test compounds and low predicted toxicity is β-sitosterol with a free binding energy of ‒11.55 and ‒11.18 kcal/mol towards Osh4 and Nmt and ‒8.06 and ‒10.29 kcal/mol towards TgPNP and TgCDPK1, respectively.Sophi DamayantiNadiyah Athifah Salim MartakBenny PermanaAdi SuwandiRika HartatiIndra WibowoDepartment of Chemistry, Universitas Gadjah Madaarticlefungal infectiontoxoplasmosiseleutherine americanamolecular dockingaquatic toxicityChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 4, Pp 899-910 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	fungal infection toxoplasmosis eleutherine americana molecular docking aquatic toxicity Chemistry QD1-999
spellingShingle	fungal infection toxoplasmosis eleutherine americana molecular docking aquatic toxicity Chemistry QD1-999 Sophi Damayanti Nadiyah Athifah Salim Martak Benny Permana Adi Suwandi Rika Hartati Indra Wibowo <i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
description	Red bulbs of Eleutherine americana (Aubl.) Merr. ex K. Heyne has been known for its high content of naphthoquinones that have antifungal and antiparasitic activities. In this research, in silico interaction study was performed between 31 compounds reported to be found in E. americana with the selected target proteins for antifungal and antitoxoplasmosis activity using the molecular docking method. An ORPs (OSBP-related proteins), Osh4 (PDB ID: 1ZHX), and N-myristoyltransferase (Nmt, PDB ID: 1IYL) were used as the antifungal target proteins. Toxoplasma gondii purine nucleoside phosphorylase (TgPNP, PDB ID: 3MB8) and calcium-dependent protein kinase-1 (TgCDPK1, PDB ID: 4M84) were used as antitoxoplasmosis target proteins. Three-dimensional structures of the test compounds were made and optimized using GaussView 6.0 and Gaussian 09W. The target proteins were prepared using the Discovery Studio 2016 Program. Aquatic toxicity prediction as the preliminary assessment of the safety of the compounds was performed using ECOSAR v2.0. The results suggest that the compound having both the smallest free binding energy compared with positive control and other test compounds and low predicted toxicity is β-sitosterol with a free binding energy of ‒11.55 and ‒11.18 kcal/mol towards Osh4 and Nmt and ‒8.06 and ‒10.29 kcal/mol towards TgPNP and TgCDPK1, respectively.
format	article
author	Sophi Damayanti Nadiyah Athifah Salim Martak Benny Permana Adi Suwandi Rika Hartati Indra Wibowo
author_facet	Sophi Damayanti Nadiyah Athifah Salim Martak Benny Permana Adi Suwandi Rika Hartati Indra Wibowo
author_sort	Sophi Damayanti
title	<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
title_short	<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
title_full	<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
title_fullStr	<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
title_full_unstemmed	<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate
title_sort	<i>in silico</i> study on interaction and preliminary toxicity prediction of <i>eleutherine americana</i> components as an antifungal and antitoxoplasmosis candidate
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/b87a20d575374e5195f41c84f7b0a853
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<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate

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