Molecular Docking Studies of Cyclohexane-1,3,5-trione Compounds for Breast Cancer Protein: Predicting Biological target from Chemical Structure

Breast cancer is the second diseases of death in women next to lung cancer. Recently, selecting highly specific mAbs, optimizing linker technology and improving cytostatic of linker and drug can improve level of producing for ADCs in breast cancer. In silico target is one of the most technologies that enable the prediction of biological target to protein on basis chemical structures. Similarity search and docking of structure of chemical compounds is helped to design and synthesis chemical linker compounds using for ADCs. In this study, ten compounds have been mentioned as similarity search for cytostatic cyclohexane 1,3,5-trione compound which are illustrated range of P active is 0,0335 also P inactive is 0.065 then using BRCA1 and Herceptin protein in Argus lab 4.01 for molecular computational docking. The 3D crystal structure of the protein was retrieved from protein data bank (PDB) and protein binding sites were identified for cytotoxic cyclohexane 1,3,5-trione as ligand. ARG 1649 amino acid in BRCA1 with -5.8410 Kcal/mol and ALA 810 amino acid in Herceptin with -5.9355 Kcal/mol have more significant value energy in Argus lab soft ware when do dock between protein as mAb and chemical compound as linker in ADCs.

Keywords:

cyclohexane 1 , 3 , 5-trione , breast cancer , docking , protein