Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C)

Sravanthi R; S Mahalakshmi; S Kumaran; Shine Kadaikunnan; Ghulam Abbas; S Muthu

doi:10.1016/j.heliyon.2023.e19965

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C)

Heliyon. 2023 Sep 7;9(9):e19965. doi: 10.1016/j.heliyon.2023.e19965. eCollection 2023 Sep.

Authors

Sravanthi R^{1

2}, S Mahalakshmi¹, S Kumaran³, Shine Kadaikunnan⁴, Ghulam Abbas⁵, S Muthu⁶

Affiliations

¹ Department of Physics, Ethiraj College for Women, Chennai, 600008, Tamil Nadu, India.
² University of Madras, Chennai, 600005, Tamil Nadu, India.
³ Department of ECE, Saveetha Engineering College, Thandalam, Chennai, 602105, Tamil Nadu, India.
⁴ Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
⁵ Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstr 15, 76131, Karlsruhe, Germany.
⁶ Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamil Nadu, India.

Abstract

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis. The molecular interactions are accomplished by recognising the different types of bonding found in the compound using the AIM, ELF, LOL, RDG and IRI. Solvation investigations were demonstrated to have an influence on molecular orbital energy, ESP, UV-Vis and NLO analyses. Electron-hole, NBO and Hirshfeld investigations are used to investigate the transfer of charges and interactions inside the molecule. The method of vibrational spectroscopy (IR and Raman) is used to differentiate and identify the various types of vibrations displayed by the compound. The hydropathy plots for the proteins 2A4O, 6CWD and 2OC8 associated with Hepatitis A, Hepatitis B and Hepatitis C illustrate the disquiet and attraction of the amino acids towards the water.

Keywords: DFT; ELF; Hirshfeld; Molecular docking; NBO.