In Silico Docking of Polyphenolic Compounds against Caspase 3-HeLa Cell Line Protein

The present study was carried out using caspase 3, which is a human cervical cancer cell line protein. The current molecular docking shall stand useful for designing and development of future novel compound with higher inhibitory activity against caspase 3-HeLa protein. Further, these compounds can be validated further in wet lab to be nominated as potential drug candidates against HeLa proteins. The highest negative energy value obtained after docking among five compounds with caspase 3 was found to be coumarin (-378.3 KJ/mol), followed by camptothecin, epigallocatechin and quercetin with docking scores -285.3, -258.2 and -236 KJ/mol respectively. The least docking score was in docking of gallic acid with caspase3 and the scoring was -181.3 using Hex 8.0.0 docking software.


Ashwini S, Shine P Varkey and Manjula Shantaram

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