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

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Abstract

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 (αtot), the first-order hyperpolarizability (βtot), and softness and hardness of the entitled compounds were also performed. The interaction between protein–ligand was also predicted by docking studies.

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Acknowledgements

We extend our appreciation to the Deanship of Scientific Research at King Khalid University (KKU), Saudi Arabia, for funding through research groups program under grant number R.G.P.1/110/42

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Authors and Affiliations

  1. Department of Physics, Kanchi Shri Krishna College of Arts and Science, Kanchipuram, 631551, Tamil Nadu, India

    S. Sarala

  2. Department of Physics, Government Arts College for Men (Autonomous), Nandanam, Chennai, 600035, Tamil Nadu, India

    S. Sarala & S. K. Geetha

  3. University of Madras, Chepauk, Chennai, 600005, Tamil Nadu, India

    S. Sarala

  4. Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamil Nadu, India

    S. Muthu

  5. Department of Physics, Puratchi Thalaivar Dr. M.G.R Govt. Arts and Science College, Uthiramerur, 603406, Tamil Nadu, India

    S. Muthu

  6. Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Ahmad Irfan

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  1. S. Sarala
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Contributions

Conceptualization: S. Sarala; methodology: S. Sarala, S.K.Geetha; formal analysis and investigation: S. Muthu, Ahmad Irfan; writing—original draft, preparation: S. Sarala; writing—review and editing: S. Muthu; funding acquisition: – NA; resources: S.K. Geetha, Ahmad Irfan; supervision: S. Muthu

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Correspondence to S. K. Geetha or S. Muthu.

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Sarala, S., Geetha, S.K., Muthu, S. et al. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. J Mol Model 27, 266 (2021). https://doi.org/10.1007/s00894-021-04877-z

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  • DOI: https://doi.org/10.1007/s00894-021-04877-z

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