Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses

被引：33

作者：

Abbasi, Muhammad Athar ^{[1
,2
]}

Raza, Hussain ^{[1
]}

Aziz-ur-Rehman ^{[2
]}

Siddiqui, Sabahat Zahra ^{[2
]}

Shah, Syed Adnan Ali ^{[3
]}

Hassan, Mubashir ^{[1
]}

Seo, Sung-Yum ^{[1
]}

机构：

[1] Konsju Natl Univ, Coll Nat Sci, Dept Biol Sci, Gongju 32588, South Korea

[2] Govt Coll Univ, Dept Chem, Lahore 54000, Pakistan

[3] Univ Teknol MARA, Fac Pharm & Atta Ur Rahman Inst Nat Prod Discover, FF3, Level 9,Puncak Alam Cormpus 42300, Bandar Puncak Alain, Selangor Darul, Malaysia

来源：

BIOORGANIC CHEMISTRY | 2019年 / 83卷

基金：

新加坡国家研究基金会;

关键词：

Bi-heterocycles; Thiazole; Oxadiazole; Benzamides; Urease; Molecular docking; KINETIC MECHANISM; IN-SILICO; DERIVATIVES; VITRO;

D O I：

10.1016/j.bioorg.2018.10.018

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, H-1 NMR, C-13 NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (- 8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing.

引用

页码：63 / 75

页数：13

共 25 条

[1] Synthesis, in vitro and in silico studies of novel potent urease inhibitors: N-[4-({5-[(3-Un/ubstituted-anilino-3-oxopropyl) sulfanyl]-1,3,4-oxadiazol-2-yl} methyl)-1,3-thiazol-2-yl] benzamides [J].