Exploring Banana phytosterols (Beta-sitosterol) on tight junction protein (claudin) as anti-urolithiasis contributor in Drosophila: A phyto-lithomic approach

• Published in: Informatics in medicine unlocked 2022, Vol.29, p.100905, Article 100905
• Main Authors: Patil, Anirudh Gururaj, Prakash, Jeevan Kallur, More, Sunil S., Chandramohan, Vivek, Zameer, Farhan
• Format: Article
• Language: English
• Subjects: Anti-urolithiasis; Claudin inhibitor; Dynamic simulations; Molecular docking
• ISSN: 2352-9148; 2352-9148
• DOI: 10.1016/j.imu.2022.100905

Claudins are a class of transmembrane proteins in the family of tight junction (TJ) proteins. The disrupted functioning of claudins has been found to have a role in urolithiasis (Kidney stones). The current study attempts to identify lead compounds for Drosophila claudin-like proteins Sinuous, Kune-Kune, and Megatrachea adopting the structure-based drug design method. AutoDock 4.2 software is used as a molecular docking tool for the initial docking. Followed by, ligands compounds Beta-Sitosterol (BST), drug molecule and Potassium–Magnesium Citrate (STD), and standard drug were subjected for molecular docking for finding binding energy in the active site of Drosophila claudins like proteins. Molecular dynamics simulations were carried out using GROMOS 54A7 force field package. The study draws the inference that Beta-Sitosterol (BST) potential inhibitor for Drosophila claudins-like proteins. In summary, our computational strategy established novel leads against claudins biomarkers in Drosophila and recommends BST as a potent anti-urolithiatic agent. [Display omitted] •A newer study to target drosophila claudins and their interconnection with phytobioactive intervention (phytosterol).•Insights into repurposing of natural inhibitors for lifestyle disorders/disease using emerging translational model mimicking humans.•Understanding claudins and its trafficking between gut and kidney nexus inflammation for development of newer phytotherapeutics.