Spectral investigations, DFT computations and molecular docking studies of the antimicrobial 5-nitroisatin dimer

被引：58

作者：

Beaula, T. Joselin ^{[1
,2
]}

Joe, I. Hubert ^{[3
,4
]}

Rastogi, V. K. ^{[5
]}

Jothy, V. Bena ^{[1
,2
]}

机构：

[1] Womens Christian Coll, Dept Phys, Nagercoil 629001, Tamil Nadu, India

[2] Womens Christian Coll, Res Ctr, Nagercoil 629001, Tamil Nadu, India

[3] Mar Ivanios Coll, Dept Phys, Nalanchira 695015, Kerala, India

[4] Mar Ivanios Coll, Res Ctr, Nalanchira 695015, Kerala, India

[5] Indian Spect Soc, Old Kavinagar 201002, Ghaziabad, India

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 624卷

关键词：

AB-INITIO; FORCE-CONSTANTS; FIELDS;

D O I：

10.1016/j.cplett.2015.02.026

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：

5-Nitroisatin is used for the treatment of fungal and bacterial strains exploring antimicrobial activity. Structural and vibrational spectroscopic studies were carried out by using FT-IR, FT Raman, UV and NMR spectral analysis together with DFT method using GAUSSIAN'09 software. Assignments of vibrational spectra have been carried out with the aid of NCA. NBO analysis, Charge Analysis, HOMO LUMO, ESP, aromaticity and thermodynamic properties have been analyzed. Thermal stability has been analyzed by TG/DTA method. 5NI has been screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. Docking simulation has been performed. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：93 / 101

页数：9

共 38 条

[1]

[Anonymous], 1974, ASSIGNMENTS VIBRATIO

[2]

[Anonymous], 2004, INFRARED SPECTROSCOP, DOI [10.1002/0470011149, DOI 10.1002/0470011149]

[3]

[Anonymous], 2003, SPECTROMETRIC IDENTI

[4]

[Anonymous], 2012, PHYS CHEM METHODS DR, DOI [DOI 10.5599/OBP.7.5, 10.5599/obp.7.5]

[5]

[Anonymous], 1980, INFRARED CHARACTERIS

[6] The spectroscopic FT-IR gas phase, FT-IR, FT-Raman, polarizabilities analysis of Naphthoic acid by density functional methods [J].

Chandra, S. ;

Saleem, H. ;

Sundaraganesan, N. ;

Sebastian, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 74 (03) :704-713

[7] MOLECULAR-ORBITAL THEORY OF MAGNETIC SHIELDING AND MAGNETIC SUSCEPTIBILITY [J].

DITCHFIELD, R .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5688-+

[8]

Frisch M, 2015, Gaussian 09, revision a 02

[9]

Glendening E.D., 1998, NBO version 3.1

[10]

Jack K. L., 1999, SPECTROSCOPY POLYM

← 1 2 3 4 →