Zahra sadat Modaresi - Biology Group, Faculty of Biological Sciences and Technologies,Islamic Azad University of Mashhad, Mashhad, Iran

Introduction: Berberine is an alkaloid salt found in numerousplants, including barberry, red grapes, and turmeric, having thechemical formula C۲۰H۱۸NO۴. Many studies have been conductedon cancer treatment agents by berberine, which showsthat it has very significant antioxidant properties. However, oneof the berberine's primary tasks is to activate intracellular enzymesknown as protein-activating enzymes. In certain circumstances,it is regarded as the primary key to metabolisms.Materials and Methods:To begin the docking procedure, first, create the drug in issue,berberine, in two dimensions in ChemDraw software, and thenimport the two-dimensional file of berberine into chem۳D and,after minimizing, set the ultimate energy value to ۳۶.۵ obtains.To evaluate the drug's capacity to connect to the macromole cule, we used DNA with the code ۱BNA and Pro with the code۱ao۶. We repeated the docking technique, each time employingone of these macromolecules, and saw the Results: The PDBwebsite was used to locate PRO and DNA.Enter one of the two macromolecules into the MOE program۲۰۱۵, remove water from the media, add the ligand, minimizeand protonate, and the water molecule will be returned to the medium.Then perform the docking step, attaching and disconnectingthe ligand from pro ۵۰ times and ligands from DNA ۳۰ times.A table comprising different data after docking reveals that thebest energy gained from docking between pro and ligand is-۱۱.۴۵ and between DNA and ligand is -۹.۶۹.Following docking, ۲D and ۳D connections were investigatedand photographed for further research.Results: The basic function of berberine is to stimulate intracellularenzymes called protein-activating enzymes. It is recognizedas the main metabolic key in some situations.Due to its ability to forecast the binding and combination ofsmall molecular ligands to the correct binding site, moleculardocking is a computer method for predicting the interaction oftwo binding molecules that is employed in drug design.

Docking, Berberine, ۱AO۶, ۱BNA