Synthesis, molecular docking, and molecular dynamic simulation studies of new 1,3,4-thiadiazole derivatives as potential apoptosis inducers in A549 lung cancer cell line

1,3,4-Thiadiazoles are structures that are bioisosteres of 1,3,4-oxadiazole and pyrimidine ring, which are found in the structure of many drugs and anticancer active newly studied derivatives. In the past, high effect profiles have been observed in many molecules created, based on the anticancer eff...

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Published in:Journal of biomolecular structure & dynamics 2024-01, p.1-16
Main Authors: Yurttaş, Leyla, Evren, Asaf Evrim, AlChaib, Huda, Temel, Halide Edip, Akalin Çiftçi, Gülşen
Format: Article
Language:English
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Summary:1,3,4-Thiadiazoles are structures that are bioisosteres of 1,3,4-oxadiazole and pyrimidine ring, which are found in the structure of many drugs and anticancer active newly studied derivatives. In the past, high effect profiles have been observed in many molecules created, based on the anticancer effects of the 2-amino-1,3,4-thiadiazole (NSC 4728) molecule and acetazolamide molecules. Focusing on these molecules and evaluating them in terms of mechanistic effects, twelve new -[5-((3,5-dichlorophenoxy) methyl]-1,3,4-thiadiazole derivatives ( ) were synthesized and their biological activities were investigated in lung cancer cells. The anticancer effects of the compounds were evaluated on the A549 and L929 cell lines. Compound , namely 2-[(5-chlorobenzotiyazol-2-yl)thio]- -[5-[(3,5-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide, showed better activity than cisplatin, exhibiting high inhibitory potency (IC :
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2023.2300125