SCXRD, DFT and molecular docking based structural analyses towards novel 3-piperazin-1-yl-benzo[d]isothiazole and 3-piperidin-4-yl-b enzo[d]isoxazoles appende d to quinoline as pharmacological agents

被引：8

作者：

Marganakop, Sheetal B. ^{[1
,2
]}

Kamble, Ravindra R. ^{[1
]}

Sannaikar, Madivalagouda S. ^{[3
]}

Bayannavar, Praveen K. ^{[1
]}

Kumar, S. Madan ^{[4
]}

Inamdar, Sanjeev R. ^{[3
]}

Shirahatti, Arunkumar M. ^{[5
]}

Desai, Saleem M. ^{[6
]}

Joshi, Shrinivas D. ^{[7
]}

机构：

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

[2] Govt First Grade Coll, Dept Chem, Paschapur 571307, India

[3] Karnatak Univ Dharwad, Dept Phys, Laser Spect Programme, Dharwad 580003, Karnataka, India

[4] Univ Gothenberg, Dept Chem & Mol Biol, S-40530 Gothenburg, Sweden

[5] Commerce & SK Gubbi Sci Coll, Dept Chem, JSS Banashankari Arts, Dharwad 580004, Karnataka, India

[6] Anjuman Arts Sci & Commerce Coll, Dept Chem, Manugoli Rd, Vijayapur 586101, India

[7] SETs Coll Pharm, Dept Pharmaceut Chem, Dharwad 580002, Karnataka, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1248卷

关键词：

Quinoline; Benzothiazole; Benzoxazole; X-ray diffraction; DFT; Hirshfeld surface analysis; INSECTICIDAL ACTIVITIES; ANTHRANILIC DIAMIDES; CHEMICAL-REACTIVITY; BIOACTIVITY; DERIVATIVES; ANTICANCER; CRYSTAL; BINDING; POTENT; DRUGS;

D O I：

10.1016/j.molstruc.2021.131442

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：

Novel quinoline containing 3-piperazin-1-yl-benzo[d]isothiazole 4a and 4b and 3-piperidin-4-ylbenzo[d]isoxazole 5c were synthesized and characterized by spectral, single crystal XRD and DFT studies. Hirshfeld surface, electrostatic potential maps were obtained respectively from SCXRD and DFT studies. These compounds were analysed for in vitro antimicrobial activity and correlated with energy difference (Delta E) between HOMO and LUMO energy levels obtained from DFT and correlated with Delta E of standard drug to explain the activity. Further the antimicrobial activity was corroborated by docking against various target enzymes. The present work provided some hints for developing novel antimicrobial quinoline derivatives. (C) 2021 Published by Elsevier B.V.

引用

页数：13

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