Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde

Abstract

The current work is concerned with the theoretical discernment of adsorption processes between the Furo [3,2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au and Cu-Ni). The ESP maps are used to detect the existence of reactive sites in the molecule. The HOMO/LUMO energy differential was used to calculate the energy band gap. The ELF maps and AIM (Atoms in Molecules) analysis are used to determine the molecule's topological properties. The non-covalent interactions present in the compound are determined using RDG, IRI maps and VdW surfaces. NLO analysis provides the information on molecule's optical activity. The stability of the compound is examined using the molecular dynamics technique. To explore the adsorption of bimetallic clusters on the compound, the adsorption energy and theoretical SERS spectra are employed. The absorption behaviour of the molecule is determined by the UV-Vis spectrum. The pharmacological investigation shows that the compound is physiologically active. The compound's antiviral efficacy against viruses such as Machupo virus and Marburg virus is demonstrated via protein-ligand docking.