Synthesis of pyrazolone derivatives of coumarin as anticancer agents

香豆素 细胞毒性 对接(动物) 吡唑啉酮 化学 MTT法 细胞凋亡 体内 细胞培养 立体化学 A549电池 分子 体外 组合化学 生物化学 生物 有机化学 医学 生物技术 护理部 遗传学
作者
Jayashree V. Patil,Shubhangi S. Soman,Shweta Umar,Pankaj S. Girase,Suresh Balakrishnan
出处
期刊:ChemistrySelect [Wiley]
卷期号:9 (3) 被引量:6
标识
DOI:10.1002/slct.202303391
摘要

Abstract Pursuing on our efforts towards searching for efficient anticancer agents herein we have designed and synthesized pyrazolone derivatives of 7‐amino 4‐methyl coumarin and 6‐amino coumarin. Anticancer activity of all the compounds were performed against lungs cancer cell line (A549) and breast cancer cell line (MCF‐7) using MTT assay. Out of all the compounds, compounds 17 c and 19 b exhibited remarkable activity with IC 50 value of 1.22 μM and 1.66 μM against lungs cancer cell line (A549) breast cancer cell line (MCF‐7) respectively. Consequently, both compounds 17 c and compound 19 b were selected to study their cytotoxicity mechanism using different assays which includes EtBr/AO assay in respective cell, quantification of ROS using DCFH‐DA dye. To explore the behavioral and selective properties of the synthesized molecules, experimental analysis was complemented with computational methods. The electronic and structural parameters for both compound 17 c and 19 b were calculated using density functional theory (DFT) calculations and correlated with the observed biological activity. Molecular docking was conducted to explore the interaction of compounds 17 c and 19 b with pivotal apoptotic genes, namely p53 and caspase 3. Compound 17 c exhibited docking scores of −8.6 and −8.4 kcal/mol for p53 and caspase 3, while compound 19 b showed scores of −9.3 kcal/mol for both genes, significantly surpassing fluorouracil. Hence, compound 17 c and 19 b can be pursued for further studies, including molecular and In Vivo investigations.
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