CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin. Hence, new potent compounds are urgently needed to resolve thi...

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Autores principales:	Isman Kurniawan, Muhammad Salman Fareza, Ponco Iswanto
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	malaria cycloguanil comfa molecular docking molecular dynamics Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/1220470c3ccd4ae295d5dcc241042823
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spelling	oai:doaj.org-article:1220470c3ccd4ae295d5dcc2410428232021-12-02T14:04:53ZCoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents1411-94202460-157810.22146/ijc.52388https://doaj.org/article/1220470c3ccd4ae295d5dcc2410428232020-09-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/52388https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin. Hence, new potent compounds are urgently needed to resolve this resistance problem. In the present study, we investigated cycloguanil analogues as a potent antimalarial agent by utilizing several studies, i.e., comparative of molecular field analysis (CoMFA), molecular docking and molecular dynamics (MD) simulation. A CoMFA model with five partial least square regressions (PLSR) was developed to predict the pIC50 value of the compound by utilizing a data set of 42 cycloguanil analogues. From statistical analysis, we obtained the r2 values of the training and test sets that were 0.85 and 0.70, respectively, while q2 of the leave-one-out cross-validation was 0.77. The contour maps of the CoMFA model were also interpreted to analyze the structural requirement regarding electrostatic and steric factors. The most active compound (c33) and least active compound (c8) were picked for molecular docking and MD analysis. From the docking analysis, we found that the attached substituent on the backbone structure of cycloguanil gives a significant contribution to antimalarial activity. The results of the MD simulation confirm the stability of the binding pose obtained from the docking simulations.Isman KurniawanMuhammad Salman FarezaPonco IswantoDepartment of Chemistry, Universitas Gadjah Madaarticlemalariacycloguanilcomfamolecular dockingmolecular dynamicsChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 1, Pp 66-76 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	malaria cycloguanil comfa molecular docking molecular dynamics Chemistry QD1-999
spellingShingle	malaria cycloguanil comfa molecular docking molecular dynamics Chemistry QD1-999 Isman Kurniawan Muhammad Salman Fareza Ponco Iswanto CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
description	Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin. Hence, new potent compounds are urgently needed to resolve this resistance problem. In the present study, we investigated cycloguanil analogues as a potent antimalarial agent by utilizing several studies, i.e., comparative of molecular field analysis (CoMFA), molecular docking and molecular dynamics (MD) simulation. A CoMFA model with five partial least square regressions (PLSR) was developed to predict the pIC50 value of the compound by utilizing a data set of 42 cycloguanil analogues. From statistical analysis, we obtained the r2 values of the training and test sets that were 0.85 and 0.70, respectively, while q2 of the leave-one-out cross-validation was 0.77. The contour maps of the CoMFA model were also interpreted to analyze the structural requirement regarding electrostatic and steric factors. The most active compound (c33) and least active compound (c8) were picked for molecular docking and MD analysis. From the docking analysis, we found that the attached substituent on the backbone structure of cycloguanil gives a significant contribution to antimalarial activity. The results of the MD simulation confirm the stability of the binding pose obtained from the docking simulations.
format	article
author	Isman Kurniawan Muhammad Salman Fareza Ponco Iswanto
author_facet	Isman Kurniawan Muhammad Salman Fareza Ponco Iswanto
author_sort	Isman Kurniawan
title	CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
title_short	CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
title_full	CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
title_fullStr	CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
title_full_unstemmed	CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
title_sort	comfa, molecular docking and molecular dynamics studies on cycloguanil analogues as potent antimalarial agents
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/1220470c3ccd4ae295d5dcc241042823
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CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

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