Integrating network pharmacology and molecular docking to assess Catharanthus roseus as a natural alternative for leukemia therapy

Abstract

Leukemia is a cancer caused by abnormal proliferation of leukocyte cells. Conventional treatments, although effective, often cause serious side effects. This study aims to explore the potential of Catharanthus roseus as an alternative therapy for leukemia using network pharmacology and molecular docking approaches. The active compounds of this plant were analyzed and mapped against leukemia biological targets using the PubChem, GeneCards, and KEGG databases. The interaction of compounds with targets was further analyzed through network visualization using Cytoscape and interaction validation was carried out using the molecular docking method using AutoDock4 software. Based on the target search results, 132 targets were found that were relevant to leukemia. PPI analysis showed a relationship between mTOR, HSP90AB1, and MAPK1 proteins with leukemia. Validation of the docking method showed good interaction between active compounds and targets, with an RMSD value of <2 Å. Docking simulations revealed that vindoline has good target binding energies. These results indicate the potential of Catharanthus roseus compounds as leukemia therapies, especially vindoline, which shows optimal interaction with key targets.