The cytotoxic activity of oxyresveratrol was also shown by hydrogen bonds in active amino acids (2RL5: Cys 919 in 4AQ3: Tyr 67). A compound having a small RS value was predicted to have greater activity. The docking result was in the form of bound energy described by Rerank Score (RS). In silico predictive results showed that oxyresveratrol and isoliquiritigenin complied with Lipinski rules of five, predictive values of LD50 between 500-2000 mg/kg respectively 1560 mg/kg and 1048 mg/kg. Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) (PDB: 2RL5) and B Cell Lymphoma BCL-2 (PDB: 4AQ3) were used as target cancer receptor proteins. Prediction of compounds toxicity using Protox II online tool while ligand interaction with receptors using Molegro Virtual Docker (MVD).
Prediction of physicochemical properties referred to Lipinski rules of five using the pkCSM online tool. This study aimed to predict cytotoxic activity, toxicity and physicochemical properties of the compounds isoliquiritigenin and oxyresveratrol. Isoliquiritigenin and oxyresveratrol are compounds that have been reported to have anticancer activities.
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