Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives

• Published in: Journal of molecular modeling Vol. 27; no. 9; p. 266
• Main Authors: Sarala, S., Geetha, S. K., Muthu, S., Irfan, Ahmad
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2021; Springer Nature B.V
• Subjects: Benzodiazepines; Benzodiazepines - chemistry; Characterization and Evaluation of Materials; Charge transfer; Chemistry; Chemistry and Materials Science; Computational Chemistry; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density of states; Energy distribution; Mathematical analysis; Models, Molecular; Molecular Docking Simulation; Molecular interactions; Molecular Medicine; Molecular orbitals; Original Paper; Parameters; Softness; Spectroscopy, Fourier Transform Infrared; Static Electricity; Theoretical and Computational Chemistry; Vibration; Vibrational spectra; NLO; DOS; NBO; FT-Raman; FTIR
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-021-04877-z

The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX). Employing fitting experimental data to theoretical results is used to assess the structural parameters of heading composites. The main assignment is passed out according to the overall distribution of energy of the vibrational modes. From the hyper-conjugative interaction, the permanency of the structure had been predicted through natural bond orbital analysis; it is also used to identify the bonding and antibonding regions of the molecules. Moreover, electrostatic potential (ESP), density of states (DOS), and charge transfer occurring of the molecule among HOMO as well as LUMO energy were calculated and presented; utilizing electron localized field (ELF), localized orbital locator (LOL), and reduced density gradient (RDG), the chemical interactive regions are found. Additionally, mean polarizability ( α tot ), the first-order hyperpolarizability ( β tot ), and softness and hardness of the entitled compounds were also performed. The interaction between protein–ligand was also predicted by docking studies.