LAUSR

Abstract Objective The aim of the present work was to study the anticancer activity of acetone extracts of Plumbago zeylanica L. , Limonia acidissima L. and Artocarpus heterophyllus Lam against human breast cancer cell line (MCF-7), in vitro and in silico molecular docking analyses were also carried out. Methods The Combined Crude Acetone Extract (CCAE) had exhibited antimicrobial activity in our earlier studies. Hence this was selected for further studies. The CCAE was prepared and analyzed for antioxidant property, brine shrimp lethality and cytotoxicity using standard methods The phytochemical analysis of CCAE was done using GC–MS. In silico molecular docking was done using Autodock Vina for receptors relevant to cancer. Results The antioxidant activity of acetone extract for ABTS, DPPH and Superoxide radical scavenging showed significant scavenging activities of 62.85%, 54.38% and 32.69% respectively. The brine shrimp toxicity of the acetone extract after 24 h exposure showed an LD 50 value of 0.157 mg/ml. The MTT assay revealed that acetone extract had an antiproliferative activity towards MCF7 and NIH/3T3 cell lines with IC 50 values of 43.27 and 69.88 μg/ml respectively. The acetone extract was analyzed using GC–MS which showed the presence of with a number of active compounds. In silico results revealed significant interaction of ten compounds binding with eight receptors present in breast cancer cells such as CDK2, P21, P53, Caspases 3, 8 and 9, Bcl2 and ER-α. Among all the eight receptors docked with ten ligands, the amino acids GLN 388 and ASN 335 caspases 8 showed a significant binding energy of −8.5 kcal/mol towards Hexadecanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester ligand. Conclusion The CCAE showed significant antioxidant activity, brine shrimp toxicity and anticancer activity. The GC–MS analysis revealed with a number of active compounds; the binding energy was high in several ligands for certain cancer receptors. The CCAE should be further investigated in the context of breast cancer and synergistic activities of its constituents.