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
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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