Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals against Target TNIK Receptors in Colorectal Cancer

Abstract

AbstractColorectal cancer (CRC) is the third most common cancer worldwide and can occur due to multiple reasons, one being induced by constitutive activation of the Wnt pathway. Traf2‐ and Nck‐interacting kinase (TNIK), the regulatory component of the Wnt pathway is responsible for the increase in the infiltrative capability of cancerous cells in CRC. The purpose of this study was to identify a phytochemical that could act as a drug to combat CRC by targeting TNIK. The TNIK model was docked against a dataset of 5000 phytochemicals using Molecular Operating Environment software which revealed seven‐candidate phytochemicals namely Berbamine, Epigallocatechin Gallate, Nimbothalin, Blepharocalyxin E, Rutin, BYCHRKNAQYPJPR‐DAZOONRXSA‐N and Blepharocalyxin B as potential inhibitor of TNIK. The Berbamine, Nimbothalin, and Epigallocatechin Gallate were selected for MD simulation study ascribed to sound pharmacokinetic features and propitious ADMET properties. Further studies are required to scrutinize these phytochemicals as a mainstream drug for TNIK in colorectal cancer.