Non covalent interactions and molecular docking studies on morphine compound

The (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non covalent interactions. The conformational analysis of the molecule at the B3LYP/6−311++G** and HF/6−311++G** levels has been m...

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Autores principales:	Abir Sagaama, Noureddine Issaoui, Omar Al-Dossary, Aleksandr S. Kazachenko, Marek.J. Wojcik
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Morphine Hirschfield surface Localized-orbital locator Non-covalent interactions Docking molecular Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/de049294217a4bfc8af83a78293c3b95
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spelling	oai:doaj.org-article:de049294217a4bfc8af83a78293c3b952021-11-18T04:44:00ZNon covalent interactions and molecular docking studies on morphine compound1018-364710.1016/j.jksus.2021.101606https://doaj.org/article/de049294217a4bfc8af83a78293c3b952021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721002688https://doaj.org/toc/1018-3647The (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non covalent interactions. The conformational analysis of the molecule at the B3LYP/6−311++G and HF/6−311++G levels has been made. The comparison of the structural parameters computed using the B3LYP function with the experimental data has revealed their good agreement. The weak intermolecular interactions in the morphine structure have been analyzed using several techniques. The Hirshfeld surface study has been carried out to identify the diverse intermolecular interactions (mainly hydrogen bonds) and the … π stacking interactions. The analysis of the topological (AIM, ELF, LOL) and non covalent (RDG, IRI, DORI) interactions has revealed different categories of inter- and intramolecular contacts on the basis of the electron localization density and color scale indicator, respectively. The molecular docking study has been carried out to examine the possibility of biological application of the title conformer using the 1DLO (cancerous), 2BK3 (Parkinson), 3LN1 (inflammatory), 4HOE (microbial), and 5 K95 (schizophrenia) enzymes. The analysis has shown that the morphine structure can be used not only in analgesia, but also in the treatment of diseases. The investigated compound has shown good results with monoamine oxidase B (MOAB) at a score of −105.04 kcal/mol.Abir SagaamaNoureddine IssaouiOmar Al-DossaryAleksandr S. KazachenkoMarek.J. WojcikElsevierarticleMorphineHirschfield surfaceLocalized-orbital locatorNon-covalent interactionsDocking molecularScience (General)Q1-390ENJournal of King Saud University: Science, Vol 33, Iss 8, Pp 101606- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Morphine Hirschfield surface Localized-orbital locator Non-covalent interactions Docking molecular Science (General) Q1-390
spellingShingle	Morphine Hirschfield surface Localized-orbital locator Non-covalent interactions Docking molecular Science (General) Q1-390 Abir Sagaama Noureddine Issaoui Omar Al-Dossary Aleksandr S. Kazachenko Marek.J. Wojcik Non covalent interactions and molecular docking studies on morphine compound
description	The (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non covalent interactions. The conformational analysis of the molecule at the B3LYP/6−311++G and HF/6−311++G levels has been made. The comparison of the structural parameters computed using the B3LYP function with the experimental data has revealed their good agreement. The weak intermolecular interactions in the morphine structure have been analyzed using several techniques. The Hirshfeld surface study has been carried out to identify the diverse intermolecular interactions (mainly hydrogen bonds) and the … π stacking interactions. The analysis of the topological (AIM, ELF, LOL) and non covalent (RDG, IRI, DORI) interactions has revealed different categories of inter- and intramolecular contacts on the basis of the electron localization density and color scale indicator, respectively. The molecular docking study has been carried out to examine the possibility of biological application of the title conformer using the 1DLO (cancerous), 2BK3 (Parkinson), 3LN1 (inflammatory), 4HOE (microbial), and 5 K95 (schizophrenia) enzymes. The analysis has shown that the morphine structure can be used not only in analgesia, but also in the treatment of diseases. The investigated compound has shown good results with monoamine oxidase B (MOAB) at a score of −105.04 kcal/mol.
format	article
author	Abir Sagaama Noureddine Issaoui Omar Al-Dossary Aleksandr S. Kazachenko Marek.J. Wojcik
author_facet	Abir Sagaama Noureddine Issaoui Omar Al-Dossary Aleksandr S. Kazachenko Marek.J. Wojcik
author_sort	Abir Sagaama
title	Non covalent interactions and molecular docking studies on morphine compound
title_short	Non covalent interactions and molecular docking studies on morphine compound
title_full	Non covalent interactions and molecular docking studies on morphine compound
title_fullStr	Non covalent interactions and molecular docking studies on morphine compound
title_full_unstemmed	Non covalent interactions and molecular docking studies on morphine compound
title_sort	non covalent interactions and molecular docking studies on morphine compound
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/de049294217a4bfc8af83a78293c3b95
work_keys_str_mv	AT abirsagaama noncovalentinteractionsandmoleculardockingstudiesonmorphinecompound AT noureddineissaoui noncovalentinteractionsandmoleculardockingstudiesonmorphinecompound AT omaraldossary noncovalentinteractionsandmoleculardockingstudiesonmorphinecompound AT aleksandrskazachenko noncovalentinteractionsandmoleculardockingstudiesonmorphinecompound AT marekjwojcik noncovalentinteractionsandmoleculardockingstudiesonmorphinecompound
_version_	1718425131834933248

Non covalent interactions and molecular docking studies on morphine compound

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