Molecular docking and vibrational spectroscopy studies of (E)-N′-hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide

被引：1

作者：

Sert, Yusuf ^{[1
]}

Gokce, Halil ^{[2
]}

Chandra ^{[3
]}

Mahendra, M. ^{[4
]}

Srikantamurthy, N. ^{[5
]}

Cirak, Cagri ^{[6
]}

机构：

[1] Bozok Univ, Sorgun Vocat Sch, TR-66100 Yozgat, Turkey

[2] Giresun Univ, Vocat Sch Hlth Serv, TR-28200 Giresun, Turkey

[3] Natl Inst Engn, Dept Phys, Mysore 08, Karnataka, India

[4] Univ Mysore, Dept Phys, Mysuru 570006, Karnataka, India

[5] Vidyavardhaka Coll Engn, Dept Chem, Mysore 02, Karnataka, India

[6] Erzincan Binali Yildirim Univ, Dept Phys, TR-24100 Erzincan, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1184卷

关键词：

Molecular docking; FT-IR; Laser-Raman spectra; Pyrazole; PYRAZOLE-RELATED NUCLEOSIDES; FT-RAMAN; 1ST-ORDER HYPERPOLARIZABILITY; THERMODYNAMIC ANALYSIS; DENSITY FUNCTIONALS; ENERGY DISTRIBUTION; AUTODOCK VINA; SPECTRA; IR; DFT;

D O I：

10.1016/j.molstruc.2019.02.019

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：

The experimental (FT-IR and Laser-Raman spectra) and theoretical (DFT studies) vibrational modes of (E)-N'-Hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide were studied in detail. FT-IR and Laser-Raman data were collected in the range 4000-400 cm(-1) and 4000-100 cm(-1), respectively in solid phase. Optimized structural parameters and frequency values were theoretically calculated using DFT/B3LYP and DFT/M06-2X chemical methods with 6-311++G (d,p) basis set by Gaussian 09W software. Theoretical frequency assignments and potential energy distributions (PED) analysis were performed by VEDA 4 program. With the optimized structures, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and clouds were obtained and evaluated. Additionally, molecular docking studies for potent pyruvate kinase activators (PDB codes: 4RPP, 4FXJ, 4QG6, 4WJ8) and previously used targets (PDB codes: 2QU5, 2W1G and 2VTO-three different cancers related proteins) were employed for docking by AutoDock Vina program considering Swiss-Target reports and related literature knowledge. (C) 2019 Elsevier B.V. All rights reserved.

引用

页码：79 / 91

页数：13

共 45 条

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