Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

S Janani; Hemamalini Rajagopal; S Muthu; S Aayisha; M Raja; Ahmad Irfan

doi:10.1016/j.heliyon.2021.e08186

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

Heliyon. 2021 Oct 14;7(10):e08186. doi: 10.1016/j.heliyon.2021.e08186. eCollection 2021 Oct.

Authors

S Janani^{1

2}, Hemamalini Rajagopal^{1

2}, S Muthu^{3

4}, S Aayisha⁵, M Raja⁶, Ahmad Irfan⁷

Affiliations

¹ Department of Physics, Queen Mary's College, Chennai, 600004, Tamilnadu, India.
² University of Madras, Chennai, 600005, Tamilnadu, India.
³ Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India.
⁴ Department of Physics, Puratchi Thalaivar Dr.M.G.R Govt. Arts and Science College, Uthiramerur 603406, Tamilnadu, India.
⁵ Department of Physics, Meenakshi College for Women, Chennai, 600024, Tamilnadu, India.
⁶ Department of Physics, Govt. Thirumagal Mills College, Gudiyattam, Vellore 632602, India.
⁷ Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.

Abstract

The theoretical (Freebase, Cationic species) and experimental investigations on the molecular structural, spectroscopic characterization, and electronic properties of N2M5MB are reported. The most stable structure of the N2M5MB was analysed by employing Density Functional Theory (DFT) at different functional such as B3LYP, PBEPBE, TPSSTPSS and IEF-PCM (Freebase) and Cationic (B3LYP, IEF-PCM)/ 6-311++G (d,p) basis set level. The Potential Energy Scan (PES) analysis has been employed to investigate the conformational preference of the title molecule. The optimized molecular geometry, vibrational assignments (FT-IR, FT-Raman) of wavenumbers have been performed for freebase, cationic species (Gas, PCM) for the individual modes of vibration. The experimental UV-Vis absorption spectrum was obtained and compared with the simulated (Freebase, Cationic species) Time-Dependent (TD-DFT-M062X) method. The FMO's, electron-hole distributions, HOMA, FLU, Hirshfeld surface analysis, Electrostatic potential surface (ESP), Fukui functions, and topological parameters were discussed. Molecular docking studies were performed for the N2M5MB (ligand) into the active site of targeted proteins (1H22, 4DTL, 5OV9) which belong to AChE inhibitors with the minimum binding energy was detected.

Keywords: DFT; Hirshfield surface analysis; Molecular docking; Topology.