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

• Published in: Journal of molecular liquids 2023-12, Vol.392, p.123177, Article 123177
• Main Authors: S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Acharjee, Nivedita, Rajendran Nair, Deepthi S., Yathirajan, H.S.
• Format: Article
• Language: English
• Subjects: AIM analysis; DFT; Docking; Flupentixol; MD simulations
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2023.123177

[Display omitted] •Intermolecular hydrogen bonding due to O1-H1B…Cl1 (2.266 Å), N1-H1A…Cl1 (2.102 Å) and C9-H9A…F3B (2.655 Å)•Electrons were resonated on the aromatic ring systems.•Surface view of FDC with SARS-CoV-2 main protease shows that FDC is well accommodated within in the binding pocket.•Radius of gyration signifies the ligands binding compel the proteins to become more compact and less flexible. 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.