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An attempt to screen top colorectal cancer drugs by using Molegro Virtual Docker | Abstract
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Annals of Biological Research

Abstract

An attempt to screen top colorectal cancer drugs by using Molegro Virtual Docker

Author(s): G. Ratnavali, N. Kanaka Durga Devi*, K. Bhavya Sri, J. Kalyan Raju, B. Sirisha and R. Kavitha

Colorectal cancer is a malignant tumor arising from the inner wall of the large intestine. Deaths from cancer worldwide are projected to continue rising, with an estimated 12 million deaths in 2030. Colorectal cancer is one of the main types of cancer causing overall cancer mortality each year. Thus the best drugs are preferred. The main objective of this work is to utilize the various bioinformatics tools and software such as TSAR software, to perform docking of the drugs obtained from the Drug Bank Database against the selected proteins. In this work, we have selected 6 structure hits of proteins overly expressed in colon cancer as well as other cancer and 8 apoptotic related proteins from Protein Data Bank. Screening studies of 3500 drugs obtained from Drug Bank Database were performed. The drugs obtained were subjected to docking against the selected proteins using Molegro Virtual Docker and the top drugs were obtained. Further to filter the number of drugs obtained against proteins in colon cancer and apoptosis, a Consensus Scoring methodology can be applied such that the top five drugs can be revealed. Then MTT assay protocol can be utilized for evaluating percent inhibition of top compounds against HCT-15 cell lines. Finally this study states that novel compounds can be screened with high affinity against specific target with few computational efforts.