5-(1-Aryl-3-(thiophen-2-yl)-1H-pyrazo1-4-yl)-1H-tetrazoles: Synthesis, structural characterization, Hirshfeld analysis, anti-inflammatory and anti-bacterial studies

被引：25

作者：

Kumbar, Mahadev N. ^{[1
]}

Kamble, Ravindra R. ^{[1
]}

Dasappa, Jagadeesh Prasad ^{[2
]}

Bayannavar, Praveen K. ^{[1
]}

Khamees, Hussien Ahmed ^{[3
]}

Mahendra, M. ^{[3
]}

Joshi, Shrinivas D. ^{[4
]}

Dodamani, Suneel ^{[5
]}

Rasal, V. P. ^{[5
]}

Jalalpure, Sunil ^{[5
]}

机构：

[1] Karnatak Univ, Dept Chem, Dharwad 580003, Karnataka, India

[2] Mangalore Univ, Dept Chem, Mangalagangothri 574199, Karnataka, India

[3] Univ Mysore, Dept Studies Phys, Mysore 570006, Karnataka, India

[4] SETs Coll Pharm, Dept Pharmaceut Chem, Novel Drug Design & Discovery Lab, Dharwad 580002, Karnataka, India

[5] KLE Acad Higher Educ & Res, Dr Prabhakar Kore Basic Sci Res Ctr, JNMC Campus, Belagavi 590010, Karnataka, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2018年 / 1160卷

关键词：

Pyrazolyl-tetrazoles; Docking studies; Cytotoxicity; Anti-inflammatory; Anti-bacterial assay; NITRIC-OXIDE; INTERMOLECULAR INTERACTIONS; THIOPHENE DERIVATIVES; BIOLOGICAL EVALUATION; MOLECULAR-CRYSTALS; KAPPA-B; INHIBITION; TARGET; CYCLOOXYGENASE; ANTIDEPRESSANT;

D O I：

10.1016/j.molstruc.2018.01.047

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：

A series of novel 5-(1-aryl-3-(thiophen-2-yl)-1H-pyrazol-4-y1)-1H-tetrazoles 7(h-s) were designed and synthesized. Structural characterization was done by spectral and single crystal X-ray studies. The intermolecular interactions of compound 7n were quantified and visualized using Hirshfeld surface analysis. Structures of newly synthesized compounds were docked into active site of COX-2 enzyme PDB: 1CX2, 3.0 angstrom X-ray resolution and plausible binding modes were compared with standard drug Celecoxib. The results of molecular docking prompted the pharmacological studies for further optimization of identified selective inhibition. The compounds 7k, 7m, 7n, and 7q-s have shown excellent antiinflammatory activity and compounds 7i, 7k, 7l, 7n, and 7s have exhibited anti-bacterial inhibitory potency in enzyme based assays. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：63 / 72

页数：10

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