Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO - LUMO analysis, MEP and molecular docking

被引：69

作者：

Shafieyoon, Parvaneh ^{[1
]}

Mehdipour, Ebrahim ^{[1
]}

Mary, Y. Sheena ^{[2
]}

机构：

[1] Lorestan Univ, Fac Sci, Dept Chem, Khorramabad, Iran

[2] Fatima Mata Natl Coll, Dept Phys, Kollam, Kerala, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1181卷

关键词：

N-(glycine) -para styrene sulfonamide; DNA; BSA; HSA; Molecular docking; MEP; PED; FT-IR; RADIOSENSITIZING EVALUATION; ANTIBACTERIAL; ANTICANCER; ANTIFUNGAL; IMIDAZOLE; RAMAN; NBO;

D O I：

10.1016/j.molstruc.2018.12.067

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A combined experimental and theoretical investigation has been reported on N-(glycine)-para styrene sulfonamide (abbreviated as GSS). The GSS and its complex were synthesized for first time in two steps. The GSS was synthesized from the reaction of para styrene sulfonyl chloride and glycine in the mild condition. The palladium complex was prepared from the reaction of PdCl2, CH3CN and GSS as a ligand. The GSS and its complex was confirmed using FT-IR and H-1-NMR spectra. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra recorded. Potential energy distribution was done using GAR2PED program. HOMO-LUMO analysis, and Molecular Electrostatic Potential studies of the GSS and its complex have been investigated using DFT method. The GSS is investigated against Staphylococcus aureus and Escherichia coli. Molecular Docking study of GSS is also reported. (C) 2018 Published by Elsevier B.V.

引用

页码：244 / 252

页数：9