1. Molecular modelling and antimicrobial activity of newly synthesized benzothiazolo[3,2-a]pyrimidine clubbed thiazole derivatives
- Author
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Arwa Alharbi, Adel I. Alalawy, Shaker T. Alsharif, Alaa M. Alqahtani, Ali H. Alessa, Mansoor Alsahag, Ali Alisaac, and Nashwa M. El-Metwaly
- Subjects
Thiosemicarbazone ,Chloroacetone ,Benzothiazolopyrimidine-thiazole ,DFT ,DNA gyrase ,SwissADME ,Science (General) ,Q1-390 ,Social sciences (General) ,H1-99 - Abstract
A series of benzothiazolopyrimidine-thiazole conjugates 7, 8, and 9 were produced through the reactions of 8-acetylbenzothiazolopyrimidine-thiosemicarbazone compound 6 with chloroacetone, (un)substituted phenacyl chlorides, and ethyl chloroacetate, respectively. Based on DFT study, the synthesized conjugates had a twisted shape, except for the parent benzothiazolopyrimidine 5 and its thiosemicarbazone compound 6, which were flat. The study of FMO's also showed that the substituted thiazole derivatives 7 and 8a-c have equivalent configurations of HOMO and LUMO, as well as exhibiting the least FMO's gap (ΔEH-L). The antimicrobic activeness of the constructed derivatives has been assessed against the two Gram's types of bacteria and fungi using the broth microdilution method. The benzothiazolopyrimidine-thiazole conjugate 8c exhibited the strongest inhibition towards Gram-negative E. coli (MIC
- Published
- 2024
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