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Vol. 38 No. 2 (2026): Vol 38 Issue 2, 2026

Copyright (c) 2026 Winfred J John

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Electronic and Molecular Insights into Vericiguat: A Combined DFT, SAR and Molecular Docking Approach

https://doi.org/10.14233/ajchem.2026.35015
D. Jebixson Immanuel
Department of Chemistry, St. John’s College (Affiliated to Manonmaniam Sundaranar University, Abishekapatti), Palayamkottai, Tirunelveli-627002, India
https://orcid.org/0009-0000-7134-0764
J. Winfred Jebaraj
Department of Chemistry, St. John’s College (Affiliated to Manonmaniam Sundaranar University, Abishekapatti), Palayamkottai, Tirunelveli-627002, India
https://orcid.org/0000-0001-8731-806X

Corresponding Author(s) : J. Winfred Jebaraj

winfred.chem@stjohnscollege.edu.in

Asian Journal of Chemistry, Vol. 38 No. 2 (2026): Vol 38 Issue 2, 2026

Abstract

A medication called vericiguat is employed to treat symptomatic chronic heart failure. This work utilised Gaussian 16W in the gaseous phase to perform density functional theory (DFT) algorithms at the B3LYP/6-311++G(d,p) level. The electronic structure, Mulliken charge distribution and electrostatic potential (ESP) map were analyzed to explain the fundamental properties of molecule. The hole-electron interaction studies revealed the nature of charge transfer. Theoretical vibrational and UV-Vis spectral analyses were performed to support structural characterisation. Fukui function analysis was employed to predict reactive sites toward electrophilic, nucleophilic and radical attacks. Aromaticity indices, non-covalent interaction (NCI) analysis, shaded surface mapping and localised orbital locator (LOL) projections were generated using Multiwfn 3.8. Furthermore, molecular docking and structure-activity relationship (SAR) studies were performed with Maestro (Schrödinger) against target protein 6JT2, providing insights into binding interactions and the potential therapeutic significance of vericiguat.

Keywords

Vericiguat DFT Electrostatic potential Wavefunction Hole-electron interaction Molecular docking
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Immanuel, D. J.; Jebaraj, J. W. Electronic and Molecular Insights into Vericiguat: A Combined DFT, SAR and Molecular Docking Approach. ajc 2026, 38, 371-393.
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