Characterization, biological evaluation and molecular docking of a synthesised quinazolinone-based derivative

被引：4

作者：

Alossaimi, Manal A. ^{[1
]}

Riadi, Yassine ^{[1
]}

Geesi, Mohammed H. ^{[2
]}

Anouar, El Hassane ^{[2
]}

Aldhafiri, Madhwi K. ^{[1
]}

Alanazi, Asma I. ^{[1
]}

Dehbi, Oussama ^{[3
]}

Ibnouf, Elmutasim O. ^{[4
,5
]}

Azzallou, Rachid ^{[6
,7
]}

机构：

[1] Prince Sattam bin Abdulaziz Univ, Coll Pharm, Dept Pharmaceut Chem, Al Kharj 11942, Saudi Arabia

[2] Prince Sattam bin Abdulaziz Univ, Coll Sci & Humanities Al Kharj, Dept Chem, Al Kharj 11942, Saudi Arabia

[3] Ecole Super Ingn informat Telecommun & Management, Casablanca, Morocco

[4] Prince Sattam bin Abdulaziz Univ, Coll Pharm, Dept Pharmaceut, Al Kharj 11942, Saudi Arabia

[5] Islamic Univ, Fac Med Lab Sci, Dept Med Microbiol, Omdurman, Sudan

[6] Ibn Zohr Univ Agadir, Fac Sci, Dept Chem, BP, Agadir 8106, Morocco

[7] Mohammedia Univ Hassan II Casablanca, Lab Biochim Environm & Agroalimentaire, Fac Sci Tech, URAC 36, Mohammadia, Casablanca, Morocco

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1266卷

关键词：

Quinazolinone; Antibacterial; Spectral characterization; MD simulation; Docking; In vitro; EFFICIENT;

D O I：

10.1016/j.molstruc.2022.133519

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：

Herein, an efficient two-step process to synthesise a quinazoline derivative is described. First, an intermediate ( 3 ) was prepared from 5-methylanthranilic acid ( 1 ) and 4-fluorophenylisothiocyanate ( 2 ). Next, intermediate ( 3 ) reacted with sulfur alkylation using isopropyl bromide ( 4 ). The obtained compound, 3(4-Fluoro-phenyl)-2-isopropylsulfanyl-6-methyl-3H-quinazolin-4-one (QD 5 ), was characterized using several spectral analytical methods, such as Raman, NMR and FTIR, and DFT calculations were performed. QD 5 's antibacterial performance was evaluated; it demonstrated interesting activity against several bacterial strains. Docking studies indicated that there was conventional intermolecular hydrogen bonding between the active sites of the target enzymes and the docked molecules. (c) 2022 Elsevier B.V. All rights reserved.

引用

页数：7

共 34 条

[1] New series of 4(3H)-quinazolinone derivatives: syntheses and evaluation of antitumor and antiviral activities [J].