Crystal structure elucidation, Hirshfeld surface analysis, and DFT studies of a N-benzyl-3-phenylquinoxalin-2-amine

被引：12

作者：

Akhileshwari, P. ^{[1
]}

Kiran, K. R. ^{[2
]}

Sridhar, M. A. ^{[1
]}

Sadashiva, M. P. ^{[2
]}

机构：

[1] Univ Mysore, Dept Studies Phys, Manasagangotri 570006, Mysuru, India

[2] Univ Mysore, Dept Studies Chem, Manasagangotri 570006, Mysuru, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1253卷

关键词：

Quinoxaline; Crystal structure; DFT; HOMO-LUMO; MEP; Molecular docking; EGFR tyrosine kinase; Anticancer activity; ADMET; BIOLOGICAL EVALUATION; QUINOXALINE DERIVATIVES; INTERMOLECULAR INTERACTIONS; ANTIOXIDANT; ANTIFUNGAL; DESIGN; POTENT;

D O I：

10.1016/j.molstruc.2021.132271

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：

Quinoxaline derivatives are important scaffolds in the heterocyclic compounds. They have shown extensive medicinal properties in biological and pharmaceutical fields. The title compound crystallizes in the monoclinic crystal system with the space group P2(1)/c. The structure exhibits N-H center dot center dot center dot C intermolecular interaction. The crystal structure is further reinforced by pi-pi interactions. The Hirshfeld surface analysis indicates that the dominant contribution to the surface area is from H-H (53.4%) contacts. Density functional theory (DFT) calculations were performed with B3LYP/6-31 + G(d, p) method. The optimized structure and experimental crystal structures are very similar. The HOMO-LUMO energy gap of the compound is 4.02 eV. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. Molecular docking studies was performed to analyze the anticancer the activity of the molecule. (c) 2021 Elsevier B.V. All rights reserved.

引用

页数：11