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பயோஅனாலிசிஸ் & பயோமெடிசின் ஜர்னல்

ஐ.எஸ்.எஸ்.என்: 1948-593X

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Molecular Docking Study of Coumarin Derivatives Binding to Caspase-7, a Key Player in the Apoptosis Pathway

Abstract

M.N.A. Seneviratne*

This study is focused on analysis of inhibitory activity of novel molecules in the active site of human caspase-7. Caspase inhibition is an approach for treating multiple diseases such as Osteoarthritis, Alzheimer's disease, Parkinson's disease and Cisplatin induced renal injury. The caspase family of proteins, particularly activated caspase 3, 7 and 8, is widely implicated in cisplatin induced tubular cell apoptosis. Caspase-7 is a popular drug target for Cisplatin induced renal injury. Coumarins are a family of natural compounds with anti-cancer, anti-inflammatory, anti-oxidant and many more therapeutic properties. Coumarin derivatives were used as the ligands for the caspase-7 receptor using a molecular docking approach. The crystal structure of caspase-7 was obtained from the protein data bank, entry 4FDL, and a set of coumarin derivatives were docked in to the pre-equilibrated protein structure using AutoDockVina and Gold software. The interaction diagrams were obtained using BIOVIA discovery studio. Hydrogen bonds and pi-stacking interactions were considered favorable for stabilizing the ligand in the active site. Results revealed that there are favorable interactions with coumarin derivatives used in this study and caspase-7. The coumarin derivatives with high binding affinity may be developed as potential drug candidates.

மறுப்பு: இந்த சுருக்கமானது செயற்கை நுண்ணறிவு கருவிகளைப் பயன்படுத்தி மொழிபெயர்க்கப்பட்டது மற்றும் இன்னும் மதிப்பாய்வு செய்யப்படவில்லை அல்லது சரிபார்க்கப்படவில்லை

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