j. res. pharm.

Journal of Research in Pharmacy

2630-6344

Marmara University

10.12991/jrespharm.1763488

Pharmaceutical Biotechnology Pharmaceutical Chemistry

Farmasotik Biyoteknoloji Farmasotik Kimya

Molecular modelling approaches for the identification of potent sodium-glucose cotransporter 2 inhibitors from Boerhavia diffusa for the potential treatment of chronic kidney disease

https://orcid.org/0000-0002-1202-4734

Kabilan

Shanmugampillai Jeyarajaguru

Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil-626126, Tamilnadu. India.

https://orcid.org/0009-0007-4136-9372

Sivakumar

Oviya

Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil-626126, Tamilnadu. India.

https://orcid.org/0000-0002-6741-5118

Kunjiappan

Selvaraj

Department of Biotechnology, Kalasalingam Academy of Research and Education

https://orcid.org/0000-0002-0779-4750

Pavadai

Parasuraman

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru-560054, Karnataka, India

https://orcid.org/0000-0001-7156-1057

Sundar

Krishnan

Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil-626126, Tamilnadu. India.

09 01 2025

29 5 1851 1877 08 06 2024 11 07 2024

2010

Journal of Research in Pharmacy

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 medicinalplant, 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 moleculesfrom B. diffusa were identified and docked against the SGLT2 protein to determine their binding affinity. The moleculardocking 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 sametarget. Among the metabolites, punarnavoside-1 exhibited a better docking score (-10.3 kcal × mol-1). Thepharmacokinetic and physico-chemical properties of the compounds were also predicted and assessed using web-basedtools. Punarnavoside and flavone exhibited drug-like properties while having a lower toxicity profile. According to thisstudy, 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.

Chronic kidney disease Boerhavia diffusa sodium/glucose co-transporter 2 molecular modelling tools SDG 3

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