Introduction: The treatment of neurodegenerative diseases may face challenge due to an efflux transporter, p-glycoprotein residing at the blood brain barrier which normally curtails bioavailability of xenobiotics and chemotherapeutic drugs.
Objective: This study is aimed at performing molecular docking to identify potential herbal inhibitors of p-glycoprotein which would enhance drug bioavailability inside the target cell. Methods: Druggability and pharmacokinetic attributes of the bioactive compounds were evaluated and their binding interactions were assessed against p-glycoprotein (6C0V) utilizing molecular docking with CDOCKER program of Discovery Studio.
Results: The herbal inhibitors viz., palmatine from Tinospora cordifolia, withanolide D and somniferine from Withania somnifera, hemidescine from Hemidesmus indicus have been ranked as the top interacting molecules against p-glycoprotein based on their binding efficacy.
Conclusion: These medicinal herbs if used in conjunction with drugs, are expected to enhance their bioavailability and may simultaneously alleviate the neurodegenerative diseases. The lead compounds maybe considered for in vivo experiments and clinical trials to augment the medical treatment.