Molecular modelling approaches for the identification of potent Sodium-Glucose Cotransporter 2 inhibitors from Boerhavia diffusa for the potential treatment of chronic kidney disease

Abstract

Chronic Kidney Disease (CKD) is a major global health issue affecting 10–14% of the global population. The current study used molecular modelling tools to identify potential bioactive compounds from the folk medicinal plant Boerhavia diffusa for the treatment of CKD. The target protein was identified as sodium/glucose co-transporter 2 (SGLT2), which has been linked to the development of CKD. Using IMPPAT database, twenty-five bioactive molecules from B. diffusa were identified and docked against the SGLT2 protein to determine their binding affinity. The molecular docking of the twenty-five compounds B. diffusa revealed that punarnavoside (-10.2 kcal × mol− 1), and flavone (-9.3 kcal × mol− 1) were potential drug candidates. Metabolites of punarnavoside were also predicted and re-docked with the same target. Among the metabolites, punarnavoside-1 exhibited a better docking score (-10.3 kcal × mol− 1). The pharmacokinetic and physico-chemical properties of the compounds were also predicted and assessed using web-based tools. Punarnavoside and flavone exhibited drug-like properties while having a lower toxicity profile. According to this study, the in-silico results of B. diffusa biomolecules were comparable to dapaglifozin, a standard CKD drug. As a result, punarnavoside and flavone are potent and safe SGLT2 inhibitors that could potentially be used in the treatment of CKD. Further experimental and clinical research is required to determine their efficacy and safety in the treatment of CKD.