In-Silico Prediction of Phytoconstituents from Phyllanthus niruri for Anticancer Activity against Prostate Cancer Targeting MRCK kinases

Abstract

Objective: Prostate cancer is a disease in which the malignant cells form in the tissues of the prostate. Once more, medicinal plants are being researched for the treatment of lung cancer. Prototypical compounds found in medicinal plants have been the source of many conventional medications. In-silico testing of Phyllanthus niruri phytoconstituents for anticancer efficacy was a part of our investigation. Design: Utilizing Discovery studio, molecular docking is done to assess the pattern of interaction between the phytoconstituents from the Phyllanthus niruri plant and the crystal structure of the anticancer proteins (PDB ID: 5OTE). Later, SwissADME and pkCSM were used to screen for toxicity as well as the pharmacokinetic profile. Results: The docked results suggest that luteolin (-8.2kcal/mol), and caffeic acid (-6.5kcal/mol), for 5OTE macromolecule has best binding affinity towards MRCK for anticancer activity on prostate as compared to the standard drug lenvatinib mesylate (-3.4kcal/mol). Furthermore, pharmacokinetics and toxicity parameters were within acceptable limits according to ADMET studies. Conclusion: Results from the binding potential of phytoconstituents aimed at anticancer activity were encouraging. It promotes the usage of Phyllanthus niruri and offers crucial details on pharmaceutical research and clinical care.