STUDI IN SILICO GLIBENCLAMIDE SEBAGAI KANDIDAT OBAT ANTIKANKER PADA INHIBITOR MAP2K1 DENGAN METODE REVERS DOCKING

Abstract

The severity of side effects associated with anti-cancer drugs currently on the market includes potentially fatal side effects such as cardiotoxicity in the case of doxorubicin. This research aimed to find new anti-cancer drug candidates that have low side effects. The research design used in this study was dry laboratory experimental research with in silico method, which was carried out in August 2023 at the Chemistry Laboratory of the Institute of Technology, Science and Health RSUD dr. Soepraoen. In silico approaches were computational methods for discovering new drug candidates. The ligands glibenclamide and doxorubicin were obtained from the PubChem database, and the target protein MAP2K1, obtained from the SwissModel database, served as the receptor. In this study, ligands and proteins were prepared using the PyMOL device, and the docking results obtained from the PyRx device were binding affinity values. The binding affinity between the protein and glibenclamide and doxorubicin was -9.9 kkal/mol and -8.8 kkal/mol, respectively, the docking results were visualized using PyMOL. The compounds bind glibenclamide less tightly than those that bind doxorubicin, but they still interact strongly with the MAP2K1 protein; PLIP (Protein-Ligand Interaction Profiler) can be used to visualize the effects of these interactions. According to research findings, glibenclamide compounds have good interactions with the MAP2K1 protein, which could make them promising targets for future cancer drugs. In silico is the first step in the discovery of new drugs so to validate these findings, further research is needed biochemically, in vitro, and in vivo.