Network pharmacology and molecular docking-based identification of drug candidates and key targets of Allium sativum for colorectal cancer treatment

Colorectal cancer (CRC) is a type of cancer with high morbidity and mortality in several developing and developed countries of the world. Its mortality and morbidity are predicted to increase over the next decade, hence, efforts aimed at combating it have remained unabated. In the context of its treatment, the use of chemotherapeutics is often limited by challenges including cost-ineffectiveness, side effects, and drug resistance. Hence, medicinal plants are actively being explored for alternatives. In this study, Allium sativum (A. sativum) was explored for the discovery of key compounds that are worthy of exploration in the context of CRC treatment and the potential mechanism of its anti-CRC effects. The bioactive compounds of A. sativum were retrieved and subjected to drug-likeness and pharmacokinetics properties evaluation, the putative targets of compounds with admirable properties were predicted using PharmMapper while the targets of CRC were retrieved from GeneCards. The interactions between the targets common to both were retrieved from the String database while Cytoscape software was used to visualize and analyze the interactions. Gene set enrichment analysis (GSEA) study revealed the biological processes and pathways A. sativum could potentially restore in CRC. These analyses revealed the key targets via which A. sativum compounds exert their anti-CRC properties, while molecular docking studies of the key compounds against the key targets revealed beta-sitosterol and alpha-bisabolene as the compounds with the highest binding affinity for the key targets. Ultimately, further experimental studies are needed to validate the findings of this study.Communicated by Ramaswamy H. Sarma