Molecular Docking Analysis of Punica granatum Compounds as Potential Inhibitors for Colorectal Cancer-Associated Molecular Targets

Aditi K Raju

Abstract

Objective: Cancer is one of the most common worldwide disease which threat the life of a person. Colorectal cancer is one of the common cause of death nowadays. As computation approach is now employed for new drug discovery, target protiens like CDK-2, matrix metalloproteinase 2 (MMP-2), cyclin A, poly (ADP- ribose) polymerase (PARP-1) and Cox2 were chosen to perform molecular docking against the derivatives of Punica granatum phtyochemicals and Food and Drug Administration (FDA) approved drugs. Its pharmacological characteristics and therapeutic analysis were investigated.Methods: In this study, 30 derivatives of Punica granatum was used to assess their binding affinity towards the target proteins ( CDK-2, MMP-2, cylin A, PARP-1 and Cox-2). By using the virtual tool, PyRx, molecular docking was performed. The investigation was carried out computationally, also obtained molecular structures of the phytochemicals and proteins from Indian medicinal plants, phytochemistry and therapeutics, and PubChem. The proteins were purified using BIOVIA Discovery Studio Software and PDBsum generate. The pharmacological assessment of the ligands was performed by using ADMETlab 2.0.Result: As per the result of molecular docking, the ligand maslinic acid, betulinic acid, friedelin and granatin B were found to have the best binding affinity towards the five target proteins.Conclusion: It was seen that the plant derived phytochemicals have better binding affinity as compared to the FDA approved drugs, so it can be considered as a better approach for drug discovery. However, in vitro research is still required to support these findings.

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