In Silico Molecular Docking of Some Selected Phytocompounds against Cathepsin S for Neuropathy (Research Article)

Author(s): Sathuluri Vineela*and Santh Rani Thakur

Abstract: Aim: The aim of the present study was to perform the In Silico molecular docking of some selected phytocompounds against Cathepsin S for neuropathy. Chronic neuropathic pain can occur as a result of trauma or injury to a peripheral nerve. The microglial cysteine protease Cathepsin S (CatS) is critical for neuropathic pain following peripheral nerve injury. Method: In this study, the interaction between the phytochemical molecules Hesperidin, Urolithin A, Sinapic acid, Sulforaphane, Umbelliferone, Rutin, Naringin and the ligand binding domain of the Cathepsin S was investigated at a theoretical level by using the Mcule software, which is a program that allows docking of molecular ligands to receptor macromolecules. Results: The docking results show that the ligand receptor complexes are formed through hydrogen bond interactions and represented in the the form of docking score. Among of these compounds Hesperidin and Rutin shows highest docking score. Conclusion: This confirms the tight binding between enzyme and leads which may pave way for the discovery of new generation drugs against Cathepsin S to manage neuropathic pain.

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