In Silico Study of Microbiologically Active Benzoxazole Derivatives

Halilovic, S. Spirtovic; Salihovic, M.; Osmanovic, A.; Veljovic, E.; Rahic, O.; Mahmutovic, E.; Hadziabdi, J.; Novakovic, I.; Roca, Sunčica; Trifunovic, S.; Elezovic, A.; Glamoclija, U. (2023) In Silico Study of Microbiologically Active Benzoxazole Derivatives. Indian Journal of Pharmaceutical Sciences, 85 (3). pp. 769-777. ISSN 0250-474X

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Abstract

In the reaction of 3-aminothymoquinone and aromatic aldehydes, two benzoxazole derivatives viz.2-(4-methoxyphenyl)-4-methyl-7-isopropyl-1,3-benzoxazol-5-ol (1) and 2-(4- trifluoromethyl)-4-methyl-7-isopropyl-1,3-benzoxazol-5-ol (2) were prepared and characterized by elemental analysis, infraredand 1H, and 13C-nuclear magnetic resonance spectroscopy and mass spectrometry. Their antimicrobialactivity against Escherichia coli, Salmonella enterica , Proteus hauseri, Pseudomonas aeruginosa ,Staphylococcus aureus, Sarcina lutea, Clostridium sporogenes and Bacillus subtilis was tested. Synthesizedcompounds show the best activity onSarcina lutea, and the lowest againstProteus hauseri and Clostridiumsporogenes. The paper assesses in silico methods of the possible ways selected derivatives bind to theenzyme deoxyribonucleic acid gyrase (1KZN). The docking results were compared with those obtainedfrom in vitro antimicrobial activity. Molecular properties and absorption, distribution, metabolism andexcretion parameters were also calculated for compounds. The difference in the obtained values reflectsdifferences in the derivatives structures. In the future, tests on a number of enzymes crucial for bacteriallife as well as a number of derivatives may offer further information on the mechanisms of action of these substances.

Item Type:	Article
Uncontrolled Keywords:	Benzoxazoles ; antimicrobial activity ; docking ; molecular properties
Subjects:	NATURAL SCIENCES
Divisions:	NMR Center
Depositing User:	Sunčica Roca
Date Deposited:	11 Jul 2024 14:49
URI:	http://fulir.irb.hr/id/eprint/8936
DOI:	10.36468/pharmaceutical-sciences.1143

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