Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects

Abstract

As focuses on a set of pertinent compounds that incorporate a γ-substituted halophenol linkage with pentanamide (PA). The properties of these compounds were comprehensively assessed through various analytical techniques, including density functional theory (DFT) calculations, offering insights into their geometry and electronic energy gap characteristics. Charge delocalization and stability were explored via natural bond orbital (NBO) analysis. The chemical reactivity was further scrutinized by evaluating NBO, Molecular Electrostatic Potential (MEP), Hirshfeld surface analysis and Fukui functions. The compounds were found to exhibit stability attributed to a robust hydrogen bonding network, which was corroborated by Interaction Region Indicator (IRI) and Electron Density (ED) assessments. Additionally, pharmacological properties were predicted using the PASS (Prediction of Activity Spectra for Substances) server. Molecular docking studies suggested potential antiviral and antioxidant properties, particularly concerning carbonic anhydrase. The overall results imply that these compounds possess favorable drug-like characteristics and show promise for biological efficacy. The study also includes a 2D interaction profile image of the four most interacted proteins and a Ramachandran plot to elucidate the stereochemistry of a selected protein. Furthermore, the activities of 6FDM were investigated following a comprehensive literature survey, with detailed findings presented.