Synthesis and molecular modeling of new triazole-bithiazole conjugates as antimicrobial agents

[Display omitted] •A series of triazole-bithiazole conjugates 4, 5, 8, and 9 were synthesized.•The DFT/B3LYP modelling of the triazole-bithiazole conjugates implied twisted structures.•The triazole-bithiazole conjugate 9b presented the minimum energy of FMO’s gap.•The antibacterial effectiveness was...

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Bibliographic Details
Published in:Results in Chemistry 2024-12, Vol.12, p.101925, Article 101925
Main Authors: Mattar, Hadeer, Ashour, Gadeer R.S., Alsahag, Mansoor, Alisaac, Ali, Abualnaja, Matokah M., Alalawy, Adel I., Sefrji, Fatmah O., El-Metwaly, Nashwa M.
Format: Article
Language:English
Subjects:
Ammonium thiocyanate
Antimicrobial
DFT calculations
FMO’s
Pharmacokinetic
Thiourea
Triazolyl-thiazole
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Summary:[Display omitted] •A series of triazole-bithiazole conjugates 4, 5, 8, and 9 were synthesized.•The DFT/B3LYP modelling of the triazole-bithiazole conjugates implied twisted structures.•The triazole-bithiazole conjugate 9b presented the minimum energy of FMO’s gap.•The antibacterial effectiveness was established against several pathogens; bacterial and fungal strains.•The pharmacokinetic properties were assigned using the Swiss ADME tool. A series of new triazole-bithiazole conjugates were synthesized through a sequence of reactions started by chloroacetylation of 2-amino-4-triazolyl-thiazole compound 2. The various spectroscopic techniques, such as IR, NMR and MS, confirmed the suggested chemical structure of isolated hybrids. The DFT studies of the produced derivatives revealed twisted configuration except for the parent 2, how was planar. In addition, the researched conjugates presented extended FMO’s energy gap (ΔEH-L) from 2.60 to 4.64 eV and could be sorted as 5b 
ISSN:2211-7156
2211-7156
DOI:10.1016/j.rechem.2024.101925