Chemical Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base

被引：2

作者：

Hemamalini, Madhukar ^{[1
]}

Kestek, Irem ^{[2
]}

Cinar, Emine Berrin ^{[3
]}

Agar, Aysen Alaman ^{[2
]}

Dege, Necmi ^{[3
]}

Josekavitha, Savaridasan ^{[1
]}

Rajakannan, Venkatachalam ^{[4
]}

机构：

[1] Mother Teresa Womens Univ, Dept Chem, Kodaikanal, Tamil Nadu, India

[2] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Kurupelit, Samsun, Turkey

[3] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey

[4] Univ Madras, Ctr Adv Study Crystallog & Biophys, Guindy Campus, Chennai, Tamil Nadu, India

来源：

CRYSTALLOGRAPHY REPORTS | 2021年 / 66卷 / 06期

关键词：

KETOACYL-ACP SYNTHASE; ANTIMICROBIAL ACTIVITY; INHIBITION;

D O I：

10.1134/S1063774521060158

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle between the two-phenyl ring system is 35.8(3)degrees. The molecule adopts an E configuration about the central C=N double bond. Intramolecular O-H...N hydrogen bonding generates an S(6) ring motif. The intermolecular interactions of the crystal structure were analysed using the Hirshfeld surface and fingerprint analysis. The molecular binding site is in front of the active site of protein and the co1010pound shows good binding energy of -34.76904 (kJ mol(-1)) in this region and its the best pose among all poses. The interaction analysis shows the compound hydrogen bonding with GLU 119 and THR 199.

引用

页码：1023 / 1030

页数：8

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