Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

Abstract In the present study, structural, wave functional, electronic and charge transfer properties of 8-Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16W, and Gauss View 6. The optimized geometrical parameters, wave functional properties like reduced density gradient, chemical bonding and electron localization function are reported in monomer and dimer form. The calculated energies of HOMO and LUMO have been found to represent the electron excitation properties. Electrophilic and nucleophilic sites are found by MEP analysis. Spectroscopic wavenumbers (IR, Raman) are investigated computationally and UV-Visible spectrum was analyzed using TDDFT method with solutions. To explain the charge transfer and stabilization energy due to inter or intra molecular interactions, the natural bond orbital analysis is performed. Furthermore, drug-likeness, ADME, molinspiration, environmental toxicity properties and the molecular docking study with monomer and dimer structure was also performed.