1. Halogen substituted aurones as potential apoptotic agents: synthesis, anticancer evaluation, molecular docking, ADMET and DFT study.
- Author
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Nabi SA, Ramzan F, Lone MS, Nainwal LM, Hamid A, Batool F, Husain M, Samim M, Shafi S, Sharma K, Bano S, and Javed K
- Subjects
- Humans, Halogens chemistry, Cell Line, Tumor, Structure-Activity Relationship, Density Functional Theory, MCF-7 Cells, Cell Cycle drug effects, Drug Screening Assays, Antitumor, Static Electricity, Molecular Structure, Molecular Docking Simulation, Antineoplastic Agents pharmacology, Antineoplastic Agents chemistry, Antineoplastic Agents chemical synthesis, Apoptosis drug effects, Benzofurans chemistry, Benzofurans pharmacology, Benzofurans chemical synthesis, Cell Proliferation drug effects
- Abstract
A series of halogen-substituted aurone derivatives (2a-k) were synthesized and evaluated for an anti-proliferative study against NCI 60 cancer cell line panel and showed that most of the compounds predominantly exhibited promising activity against MCF-7. Compound 2e exhibited promising anticancer activity against the MCF-7 cancer cell line with 84.98% percentage growth inhibition in a single dose assay of 10 μM with an IC
50 value of 8.157 ± 0.713 μM. In apoptotic assay, the effect of compound 2e on the cell cycle progression indicated that exposure of MCF-7 cells to compound 2e induced a significant disruption in the cell cycle profile including a time-dependent decrease in the cell population at G0/G1 and G2/M phase and arrests the cell cycle at the S phase. In silico, molecular docking ADME and toxicity studies of all compounds were also carried out. The docking study revealed that all the aurone derivatives displayed good docking scores ranging from -7.066 to -8.573. The results of Molecular Electrostatic Potential Mapping (MESP) and Density Functional Theory (DFT) studies of the most active compound 2e and least active compound 2k also favoured the experimental results.- Published
- 2024
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