PHARMACOINFORMATICS AND MOLECULAR DOCKING STUDIES ON PSORALEA CORYLIFOLIA (L.) DERIVED SEED COMPOUNDS AGAINST TUMOR INDUCED CANCER PROTEIN

Abstract

Background: Psoralea corylifolia (Linn.) belongs to the family Fabaceae and is widely distributed tropical and sub-tropical areas. The seeds of P.corylifolia have found in rich amount of secondary metabolites. There is an increasing recognition that Pharmacoinformatics and molecular docking technologies can be effectively used for drug discovery and drug development from P.corylifolia Phytocompounds.
Objectives: Using pharmacoinformatics and molecular docking techniques, the current study aimed to identify the phytocompounds from Psoralea corylifolia seeds that inhibit the EGFR protein. The findings additionally validate the anticancer properties of the seed's bioactive components.
Methods: The identified biological compounds of P.corylifolia species were investigated for virtual screening analysis, ADMET and Molecular docking analysis.
Results: Seven major biological compounds were selected for virtual screening analysis to find out the drug - likeness activity. Out of these seven compounds five compounds are drug - likeness in nature. Based on the ADMET analysis, Isopsoralen showed a low toxicity level and it represents the Lipinski rule of five. The molecular docking results of Isopsoralen interact with target protein used in the study showed the docking energy was obtained against tumor induced cancer protein -10.9505kcal/mol.
Conclusion: The result was concluded that, P.corylifolia seeds derived compound Isopsoralen was showed significant tumor induced anti-cancer activity. Pharmacoinformatics and molecular docking study was providing valuable inputs to developing the active component Isopsoralen into potential drug in future.