Garlic Treatment to Brain Cancer: An In-silico Evaluation to Explore the Therapeutic Efficacy of Allicin by Inhibition of Brain Aquaporin

Abstract

Background: Brain cancer prevalence is increasing at an explosive pace. Aquaporins (AQPs) the integral membrane water channel proteins are diversely distributed in body and maintain osmotic gradient across cell’s plasma membrane. Past researches proved that AQP1, AQP4, AQP5 and AQP9 are majorly found in brain and are overexpressed in malignant conditions elevating progression, metastasis, angiogenesis, and associated edema. Allicin a plant origin compound found in garlic (Allium sativum), has anticancer, antioxidant, anti-inflammatory, antifungal and antibacterial properties. Although much literature is present for allicin in treating cancer, inhibition of AQPs in brain cancer has never caught much attention. In this study we performed molecular docking to reveal structural inhibition of AQP1, 4, 5 and 9 by allicin and also analysed molecular and ADMET properties and bioavailability scores of allicin for its consideration as target specific drug. Methods and findings: Molecular docking was performed for analysing inhibition potential of allicin for AQP1, 4, 5 and 9 by using Autodock 4.0. The ADMET properties were analysed using Swiss ADME and Protox web portal. The molecular properties and bioavailability were checked by Molinspiration web based tool. Our results of docking for AQP1, AQP4, AQP5 and AQP9 with allicin gave binding energies of -4.76 kcal/mol, -4.89 kcal/mol, -4.19 kcal/mol and -4.78 kcal/mol respectively with 1 hydrogen bonds in each interaction. Conclusion: Brain aquaporins inhibition by allicin can be a potent target specific treatment for brain cancers.