Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.

Ficus carica L., commonly known as fig, has been used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases and cancer. Various bioactive compounds have been previously isolated from the leaves, fruit, and bark, which have different pharmacological properties...

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Autores principales:	Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, Khalid Mashay Al-Anazi
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4dfb92ec40284c81817d229df662bdf9
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spelling	oai:doaj.org-article:4dfb92ec40284c81817d229df662bdf92021-12-02T20:07:03ZMolecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.1932-620310.1371/journal.pone.0254035https://doaj.org/article/4dfb92ec40284c81817d229df662bdf92021-01-01T00:00:00Zhttps://doi.org/10.1371/journal.pone.0254035https://doaj.org/toc/1932-6203Ficus carica L., commonly known as fig, has been used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases and cancer. Various bioactive compounds have been previously isolated from the leaves, fruit, and bark, which have different pharmacological properties, but the anticancer mechanisms of this plant are not known. In the current study we focused on understanding the probable mechanisms underlying the anticancer activity of F. carica plant extracts by molecular docking and dynamic simulation approaches. We evaluated the drug-likeness of the active constituents of the plant and explored its binding affinity with selected anticancer drug target receptors such as cyclin-dependent kinase 2 (CDK-2), cyclin-dependent kinase 6 (CDK-6), topoisomerase-I (Topo I), topoisomerase-II (Topo II), B-cell lymphoma 2 (Bcl-2), and vascular endothelial growth factor receptor 2 (VEGFR-2). In silico toxicity studies revealed that thirteen molecules out of sixty-eight major active compounds in the plant extract have acceptable drug-like properties. Compound 37 (β-bourbonene) has a good binding affinity with the majority of drug targets, as revealed by molecular docking studies. The complexes of the lead molecules with the drug receptors were stable in terms of molecular dynamics simulation derived parameters such as root mean square deviation and radius of gyration. The top ten residues contributing significantly to the binding free energies were deciphered through analysis of molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics generalized Born surface area (MM-GBSA). Thus, the results of our studies unravel the potential of F. carica bioactive compounds as anticancer candidate molecules against selected macromolecular receptors.Arun Bahadur GurungMohammad Ajmal AliJoongku LeeMohammad Abul FarahKhalid Mashay Al-AnaziPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 16, Iss 7, p e0254035 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Arun Bahadur Gurung Mohammad Ajmal Ali Joongku Lee Mohammad Abul Farah Khalid Mashay Al-Anazi Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
description	Ficus carica L., commonly known as fig, has been used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases and cancer. Various bioactive compounds have been previously isolated from the leaves, fruit, and bark, which have different pharmacological properties, but the anticancer mechanisms of this plant are not known. In the current study we focused on understanding the probable mechanisms underlying the anticancer activity of F. carica plant extracts by molecular docking and dynamic simulation approaches. We evaluated the drug-likeness of the active constituents of the plant and explored its binding affinity with selected anticancer drug target receptors such as cyclin-dependent kinase 2 (CDK-2), cyclin-dependent kinase 6 (CDK-6), topoisomerase-I (Topo I), topoisomerase-II (Topo II), B-cell lymphoma 2 (Bcl-2), and vascular endothelial growth factor receptor 2 (VEGFR-2). In silico toxicity studies revealed that thirteen molecules out of sixty-eight major active compounds in the plant extract have acceptable drug-like properties. Compound 37 (β-bourbonene) has a good binding affinity with the majority of drug targets, as revealed by molecular docking studies. The complexes of the lead molecules with the drug receptors were stable in terms of molecular dynamics simulation derived parameters such as root mean square deviation and radius of gyration. The top ten residues contributing significantly to the binding free energies were deciphered through analysis of molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics generalized Born surface area (MM-GBSA). Thus, the results of our studies unravel the potential of F. carica bioactive compounds as anticancer candidate molecules against selected macromolecular receptors.
format	article
author	Arun Bahadur Gurung Mohammad Ajmal Ali Joongku Lee Mohammad Abul Farah Khalid Mashay Al-Anazi
author_facet	Arun Bahadur Gurung Mohammad Ajmal Ali Joongku Lee Mohammad Abul Farah Khalid Mashay Al-Anazi
author_sort	Arun Bahadur Gurung
title	Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
title_short	Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
title_full	Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
title_fullStr	Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
title_full_unstemmed	Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
title_sort	molecular docking and dynamics simulation study of bioactive compounds from ficus carica l. with important anticancer drug targets.
publisher	Public Library of Science (PLoS)
publishDate	2021
url	https://doaj.org/article/4dfb92ec40284c81817d229df662bdf9
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Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.

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