Журнал клинической токсикологии
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Design, Synthesis, Physicochemical and Drug-Likeness Properties of Quercetin Derivatives and their Effect on MCF-7 Cell Line and Free Radicals

Sulakshana Shankar, Jaishree Vaijanathappa*, Ashish Wadhwani, Mahendran Sekar

In the present study, four novel quercetin derivatives were designed and synthesized by one pot synthesis method using benzoic acid and its derivatives. The synthesized compounds were screened for physicochemical and druglikeness properties, evaluated for in vitro antioxidant assays such as Hydrogen Peroxide (H₂O₂) and 2,2-Diphenyl- 1-Picryl Hydrazyl (DPPH), cytotoxicity study on breast cancer cell line MCF-7 and performed molecular docking against the inducible Nitric Oxide Synthase (iNOS) enzyme 4 NOS PDB (Protein Data Bank) ID which is expressed in breast cancer. In the screening of physicochemical and drug-likeness properties, QB, QB1 and QB4 are eligible for oral drug screening and other derivatives QB2 and QB3 were not eligible for oral drug screening. Among all, QB-1 showed the highest percentage of inhibition and the lowest IC₅₀ value in both assays. The docking results displayed that QB-2 showed the highest docking score and exhibited the highest cytotoxicity against the MCF-7 cell line and the study results conclude that QB1 and QB2 compounds can be further explored for in vivo anticancer activity.