In Silico Study of the Potential of Garlic Allicin Compound as Anti-Angiogenesis in Breast Cancer

Abstract

The angiogenesis process in breast cancer has an important role in the development of tumors, metastases, and is also associated with a decrease in breast cancer patients’ survival. Vascular endothelial growth factor receptor 2 (VEGFR-2) plays a major role in the angiogenesis process. VEGFR-2 inhibition is expected to ably inhibit breast cancer cells growth, especially triple-negative breast cancer. Allicin from single garlic has an antioxidant and anticarcinogenic effect similar to N-Acetyl Cysteine (NAC). This study aims to evaluate Allicin compound from single garlic as an angiogenic potential inhibitor of VEGFR-2 breast cancer through an in silico study. The study used ChemDraw Professional 16.0 program, Chem 3D 16.0, and Molegro Virtual Docker-5. VEGFR-2 receptor used in this study was with PDB code: 4ASD, which had a native ligand Sorafenib (BAX_1500). Data analysis were performed by comparing the binding energy of the VEGFR-2 receptor with Allicin and NAC ligands as Rerank Score. Absorption, Distribution, Metabolism, and Excretion (ADME) and toxicity of compounds were tested using pkCSM online tool program. The results of re-docking process showed that the Root Mean Square Deviation (RMSD) was less than 2 (0.868). The in silico test showed that Allicin had lower anti-angiogenesis potential than NAC (Bond energy: Sorafenib:-155.145 Kcal/mol, Allicin:-54.2265 Kcal/mol, and NAC:-57.5174 Kcal/mol). However, the safety profile test using pkCSM online tool showed that Allicin had a better profile than NAC, both in pharmacokinetics and toxicity. In conclusion, the Allicin compound from single garlic is an angiogenic potential inhibitor of VEGFR-2 breast cancer through an in-silico study.