An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of flupentixol dihydrochloride: DFT and MD simulations at different temperatures

S.Al-Otaibi, Jamelah and Mary, Y. Sheena and Mary, Y. Shyma and Acharjee, Nivedita and Deepthi, S. and Yathirajan, H. S. (2023) An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of flupentixol dihydrochloride: DFT and MD simulations at different temperatures. Journal of Molecular Liquids, 392. p. 123177. ISSN 1873-3166

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Abstract

A detailed vibrational analysis of flupentixol dihydrochloride (FDC) is performed by Density Functional Theory (DFT) calculations. Wavefunction reactivity properties and Atoms In Molecules (AIM) analysis are also performed. There is enormous O1-H1B…Cl1, N1-H1A…Cl1 and C9-H9A…F3B intermolecular hydrogen bonding in FDC. Electrons were resonated on the aromatic rings without any interference with aliphatic moiety of both highest occupied molecular orbital (HOMO) and in least unoccupied molecular orbital (LUMO) which is due to participation of fluorine atom intermolecular hydrogen bonding with adjacent C–H. The electron localization function (ELF) shows under populated N-C single bonds of ring A owing to the strong electron withdrawing effect of nitrogen atoms. SARS-CoV-2 main protease with FDC had energy −80 kcal/mol. With the help of molecular dynamics (MD), radial distribution functions (RDF) are calculated to identify the most critical interaction with water molecules.

Item Type:	Article
Uncontrolled Keywords:	Flupentixol, DFT, AIM analysis, MD simulations, Docking
Subjects:	L LAW > LAW
Divisions:	Department of > Chemistry
Depositing User:	C Swapna Library Assistant
Date Deposited:	27 Nov 2023 06:04
Last Modified:	27 Nov 2023 06:04
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17770

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