Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis

• Published in: Journal of molecular liquids 2021-10, Vol.340, p.117271, Article 117271
• Main Authors: Bharathy, G., Christian Prasana, Johanan, Muthu, S., Irfan, Ahmad, Basha Asif, Fazilath, Saral, A., Aayisha, S., Niranjana devi, R.
• Format: Article
• Language: English
• Subjects: Density functional theory; Electronic properties; Fukui functions; Molecular docking; Polar protic liquids
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.117271

•Topological analysis is carried in polar (protic) liquid.•Wavefunctional studies ELF was carried out in solvent phase.•Solvation effect model (IEFPCM) was implemented for HOMO-LUMO studies.•Reactive sites were explored from MEP surface in solvent atmosphere.•Molecular docking studies proven biological activity of N-4ESPA. The structural parameter, electron behaviour, wave function, and biological properties of N-[4-(Ethylsulfamoyl)phenyl]acetamide are investigated using the Gaussian 16 W DFT tool. In the solvent phase, optimised geometrical properties, wave functional properties such as electron localization functions, and inter molecular interaction (NCI) analysis, reduced density gradient are investigated in a polar aprotic liquid. From HOMO-LUMO orbital’s band gap energy are determined in water and DMSO. From MEP analysis in polar (protic) and polar (aprotic) liquids the evidence about reactivity of the compound is analysed. By using, NBO method intra molecular interactions are studied and the charge transfer energies are explained. Vibrational spectroscopic assignment for title compound is determined by quantum computation. Furthermore, the properties of the drug mechanism ADMET and mol inspiration values are predicted. Finally, a molecular docking study is carried out to investigate the fungal and cancer activities of the headline compound.