Synthesis, Docking And Biological Evaluation Of Novel Isoxazole Analogues As Anticancer And Antioxidant Agents

Abstract

Novel isoxazole were designed and subjected for molecular docking study, which revealed that the designed compounds possess significant to moderate interaction with the targeted enzyme topoisomerase II. Among them compound OX1, OX3, OX5 and OX 6 (-9 kcal/mol) showed similar docking compared to Adriamycin (-12.76 kcal/mol).  The invitro anti-oxidant activity studies were carried out for synthesised molecules. Based on the experimental results, among all the compounds synthesized, compound OX5 substituted with acetaldehyde shows good inhibition (-78.241 µg/mL) compared to all the tested compounds. The in-vitro cytotoxic evaluation was carried out for the synthesised compounds and it is compared with well-known anticancer drug Adriamycin. The results were found that the synthesized compounds are relatively non-toxic at 100 µg concentration in tested cell line. Among the tested compounds, compound OX5 substituted with chloro benzene group was found to have IC₅₀ values -26.32 µg/mL against MCF – 7 cancer cell lines. Compound OX6 substituted with hydroxy-benzene was found to have IC₅₀ values -29.57 µg/mL against MCF-7 cancer cell line. Based on the study the compound OX1, OX3, OX5 and OX6 which is substituted with a bulky group like Methyl, Methylbenzene, Chlorobenzene, and Hydroxy benzene have emerged to be the most active compounds.