IN SILICO STUDY OF THE POTENTIAL OF OXOVANADIUM COMPLEXES WITH BIDENTATE 1,3-DIKETONE AND 1,3-DIIMINE LIGANDS AS ANTIDIABETES

• Main Author: Aziz Firmansyah, Rahman
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/54795
• Institution: Institut Teknologi Bandung

Diabetes mellitus is a disease characterized by high levels of sugar in the blood. Research on transition metal complexes as antidiabetic has been carried out by several researchers. One of those, the oxovanadium complex (IV) with various basic ligands Schiff has studied its potential as an antidiabetic that has insulin-like activity (insulin mimic). In this research, the structure, stability, and potential of oxovanadium (IV) complexes with variations of the bidentate ligand diketone and diimine as antidiabetic have been studied. In this research, several structural designs of oxovanadium (IV) complexes with diketone and diimine bidentate ligands were studied and then their potential as antidiabetic computations were studied. The structure and stability of the oxovanadium (IV) complex were studied using the Density Functional Theory (DFT) method. The optimized structure resulting from the DFT calculation is used for molecular docking of Protein Tyrosine Phosphatase 1B (PTP1B), which is one of the studies on the potential of the oxovanadium (IV) complex as an antidiabetic. The types of diketone and diimine ligands used in the formation of oxovanadium (IV) complexes were the 1,3-dicetone and 1,3-diimine groups with various R groups of methyl, phenyl, and methoxyphenyl groups. The results of DFT calculations show that the variation of the R group in the ligand affects the stability of the oxovanadium (IV) complex. The oxovanadium (IV) complex with the R group in the form of methoxyphenyl has the most negative value of the formation Gibbs free energy (?????????). The molecular docking results show that most of the interactions between complex compounds and PTP1B are hydrophobic interactions. The strongest affinity of the oxovanadium (IV) complex for PTP1B was indicated by the docking score with the most negative Etotal value, which was -394.04 kcal / mol which was owned by the oxovanadium (IV) ligand dicetone complex with the R group in the form of methoxyphenyl.