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Structural features and in silico prediction of the biological properties of a pyrazole-based coordination complex
* 1 , 2 , 3 , 4 , 4
1  Laboratoire des Structures, Propriétés et Interactions Interatomiques LASPI2A, Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université ‘’Abbes Laghrour’’, Khenchela 40.000, Algeria
2  Independent scientist, ORCID : 0000-0001-6926-6286
3  Department of Chemistry, Faculty of Science, Cumhuriyet University 58140 Sivas, Turkey
4  Departamento de Química Física y Analítica, Universidad de Oviedo – CINN, 33006 Oviedo, Spain
Academic Editor: Jean Jacques Vanden Eynde

Published: 03 November 2021 by MDPI in 7th International Electronic Conference on Medicinal Chemistry session General
Abstract:

Pyrazole derivatives have been widely studied for their applications as analgesic , antibacterial, anti-hyperglycemic, anti-inflammatory, antipyretic, hypoglycaemic and sedative hypnotic agents. For instance, celecoxib, rimonabant, fomepizole and sildenafil were reported to be selective drugs. In fact, celecoxib demonstrated an anti-inflammatory effect and inhibited cox-2, whereas rimonabant is considered as a cannabixiod receptor and is used for obesity treatment. On the other hand, Bindenafil and fomepizole are known for inhibiting phosphodiesterase and alcohol dehydrogenase, respectively. Additionally, some pyrazole derivatives have non-nucleoside HIV-1 reverse transcriptase inhibitory activities, their metallic complexes are active metallobiomolecules and have shown excellent antibacterial and antifungal efficiency. In order to contribute to the enrichment of these systems study, we will discuss the synthesis of a pyrazole-based cobalt(II) complex together with its structural and physical properties. Furthermore, an in silico study of the complex was performed in order to estimate its biological activity towards Staphylococcus aureus tyrosyl-tRNA synthetase and Pyrococcus kodakaraensis aspartyl-tRNA synthetase using molecular docking calculations.

Keywords: Pyrazole-based complex, crystal structure, hydrogen bonds, non-covalent interactions, Hirshfeld surface analysis, photoluminescence, in silico study, molecular docking.
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