Molecular Docking analysis of the TNIK Receptor protein with a potential Inhibitor from the NPACT database

Abstract

It is of interest to design and develop efficient inhibitors to the TNIK protein target in Wnt signaling pathways in the context of colorectal cancer (CRC) using molecular docking models. We show data to support that a compound named aglafoline (methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H cyclopenta [b] [1] from the NPACT (Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database) database have optimal binding features with the TNIK receptor for further consideration in this context.

Practical and Computational Studies of Bivalence Metal Complexes of Sulfaclozine and Biological Studies

“…We also performed molecular docking of the free ligand and the five metal complexes with colon and breast cancer–related proteins. For colon cancer, we selected TNIK (PDB = 2X7F) and topoisomerase II enzyme (PDB = 4F9M), which are candidate therapeutic targets for colorectal cancer ( Sapna Rani and Kumar, 2014 ; Lee et al, 2017 ; Rosita and Begum, 2020 ). Moreover, the breast cancer–associated estrogen receptor (ID: 3ERT) and Hsp90 protein receptor (ID: 1H7K) were chosen based on previous research suggesting their value as targets for potential breast cancer therapy ( Zagouri et al, 2013 ; Acharya et al, 2019 ).…”