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ISSN 2063-5346
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INSILICO DOCKING, PHARMACOKINETIC AND TOXICITY STUDIES OF SELECTED PHYTOCONSTITUENTS: TARGETING COLON CANCER

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Sudharsan Thamotharan1 , Navanita Sivaramakumar2 , Krishna Rajeev Pillai3 , Ganesh Kumar Y4 , Mohd Abdul Hadi5 , Vinod Kumar Reddy Bondu6 , Bala Gurivi Reddy Vemireddy7 , Kalakotla Shanker8*
» doi: 10.48047/ecb/2023.12.si5a.0254

Abstract

Colorectal cancer is one of the most frequent diseases in the world and is also one of the leading causes of cancer death. Chemotherapy medications are often limited owing to different consequences, including resistance and recurrence. The in-silico docking study included protein or nucleotide exploration, 3D structure modeling, molecular docking, and binding energy estimation. Protein-protein interactions are important in many biological processes, and disruption of these interactions is a main cause of illness. Small molecules are increasingly being used to control proteins, yet protein interfaces often lack holes for processing small molecules. In the molecular docking investigation of 5-fluorouracil, Curcumin, Vanillic acid, Hesperidin, Resveratrol, Fisetin, and EGCG (Epigallocatechin gallate) are the drugs to interact with proteins 1C5Y, 1N8Z, 3BBF, 1UEA, 3BBB, and 6VTC were employed. According to molecular docking and ADMET data, the compounds Fisetin, EGCG, and Hesperidin exhibited the greatest binding energy scores with the majority of the target proteins. The findings imply that it might be utilized to design novel cancer therapies.

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