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Synthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole.

Publication Type : Journal Article

Thematic Areas : Nanosciences and Molecular Medicine

Publisher : Chemistry and Biodiversity

Source : Chemistry and Biodiversity, Volume 18, Issue 2, p.e2000800 (2021)

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Keywords : Animals, Antineoplastic Agents, apoptosis, Benzyl Compounds, Cell Line, Tumor, Drug Screening Assays, Antitumor, Hela Cells, Humans, Imidazoles, Leukemia, Mice, Molecular Docking Simulation, Receptor, Transforming Growth Factor-beta Type I, Thiadiazoles

Campus : Kochi

School : Center for Nanosciences

Center : Amrita Center for Nanosciences and Molecular Medicine Move

Department : Nanosciences and Molecular Medicine

Year : 2021

Abstract : In this study, we synthesized 22 compounds in a series with various substitution on imidazo[2,1-b][1,3,4]thiadiazole. The potential cytotoxic activity of these compounds investigated in leukemia cell lines by Differential Nuclear Staining (DNS). Our results identified two compounds, 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate and 6-(4-chlorophenyl)-2-(4-methoxybenzyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde, exhibited the most cytotoxic effect against murine leukemia cells (L1210), human T-lymphocyte cells (CEM) and human cervix carcinoma cells (HeLa) with IC values ranging between 0.79 and 1.6 μM. The results indicate that 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate is inducing phosphatidylserine externalization and caspase-3 activation which are both a hallmark of apoptosis. Docking studies showed that 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate binds within the active sites of transforming growth factor beta (TGF-β) type I receptor kinase domain by strong hydrogen binding and hydrophobic interactions.

Cite this Research Publication : B. Choodamani, Karla G Cano Hernandez, Sujeet Kumar, Ann Maria Tony, Austre Y Schiaffi Bustamante, Renato J Aguilera, Dominique Schols, Dr. Gopi Mohan C., and Subhas S. Karki, “Synthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole.”, Chemistry and Biodiversity, vol. 18, no. 2, p. e2000800, 2021.

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