Md. Mozno Mia1, Abul Bashar Ripon Khalipha2, 3*, Md. Hanif Munshi1, Shahadat
Hossen1, Abdullah Al Shamsh Prottay2, Musfiqur Rahman Sakib2, Md. Shimul Bhuia2.
1Department of Applied Chemistry and Chemical Engineering, Bangabandhu Sheikh
Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh.
2Department of Pharmacy, Bangabandhu Sheikh Mujibur Rahman Science and
Technology University, Gopalganj 8100, Bangladesh.
3Evergreen Scientific Research Centre, Gopalganj-8100, Bangladesh.

Abstract

A chronic lethal breast cancer over-expressed in mammary carcinoma cells or breast cancer cell lines, MDA-MB-231 and MCF-7, the activity of 6RA5 of the major group of proteins Traf2 and Nck interacting serine protein kinase (TNIK) was amended, which was linked to poor prognosis. During molecular docking, jatrorrhizine of the isoquinoline group inhibited the multiplication and mutation of breast cancer cells
without a malignant state. We retrieved Canonical SMILES of Jatrorrhizine (JATH) medication from pub-chem compound database under National Center for Biotechnology information for this exertion, and we also revealed various proteins, including 1YCS, 1KZY, 2PCX, 2ADY, 3IGL, 5BUA, and 6RA5. The ADMET analysis, pharmacokinetics analysis thermodynamic properties analysis, ligand-protein binding,omologous displaying of ligand were implemented in this study. The energy minimization and modification of drug and its derivatives using Chem3D-12 pro software were executed with substituting the functional group, -CF3, Naphthalene, Benzene in different bio-active position following Structure Activity Relationship (SAR). The autodock vina docking protocol method of PyRx for ligand-protein binding excluded the different binding affinity with different group. In comparison to the parent drug, which had a binding energy of -8.5 kcal/mol with protein 6RA5 of Traf2 and Nck interacting serine protein kinase (TNIK), the JATH-aphthalene+CF3) after modification had the best binding energy of -10.3 kcal/mol with protein 6RA5 of Traf2 and Nck interacting serine protein kinase (TNIK). The redesigned JATH medication containing Naphthalene and the –CF3 group could be a possible antagonist of 6RA5 of Traf2 and Nck interacting serine protein kinase (TNIK) in the treatment of breast cancer.