Computational Drug Design Lab, Department of Biotechnology, School of Bio Sciences and Technology, VIT University, Vellore-632014, Tamil Nadu, India
Colorectal cancer, like most cancers can be treated if detected at an early stage. Although it is common, no cure has been identified yet. Common treatment options like chemotherapy, radiation therapy and surgery have been used for pain management and prolonging and improving the quality of lives of patients. Targeting the DNA repair pathway is a fairly recent development in the treatment of cancers and can be used as a monotherapy option or in conjugation with conventional treatment options. This study Aims at determining the efficiency of a certain class of drugs at inhibiting the DNA mismatch repair protein MSH3, which is an important protein involved in the onset of colorectal cancer. Rational drug design was performed on the experimental 3D structure of MSH3 by computational methods. Autodock was used to perform virtual screening of the initial set of drugs, after which the top leads, 4-Methoxybenzoyl and 3, 4-Dimethoxybenzoyl were identified on the basis of their binding energies and weak interactions with the protein. Hence, MSH3 can be a potential drug target for inhibition of the onset of colorectal cancer.
Colorectal cancer, DNA mismatch repair, MutS homologue (MSH3), Molecular docking, Virtual screening
