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

• Published in: Computational and theoretical chemistry Vol. 1198; p. 113169
• Main Authors: Fazilath Basha A, Liakath Ali Khan, F., Muthu, S., Raja, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2021
• Subjects: DFT; Docking; HOMO-LUMO; MEP; NBO; MEP; Docking; NBO; DFT; HOMO-LUMO
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113169

[Display omitted] •Geometric structure was optimized and the band gap energies were calculated in monomer and dimer form.•Wavefunctional studies RDG, ELF were carried out.•Solvation effect model was implemented for HOMO-LUMO, and MEP studies.•Charge transfer due to excitation was explored.•Molecular docking studies proven biological activity of monomer and dimer and bindings sites were predicted. In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and Gauss View 6. The optimized geometrical parameters, wavefunctional 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 TD-DFT 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.