Simulasi Docking Senyawa Aktif Daun Binahong Sebagai Inhibitor Enzyme Aldose Reductase

Abstract

The metabolic syndrome is the cause of death around the world caused by diabetic mellitus. Binahong leaf is a kind of plant that is widely used to treat various diseases. This study aims to investigate the inhibitory activity of binahong leaves compound in inhibiting the aldose reductase which has role of converting glucose into sorbitol by docking simulation. The compound of binahong leaves consists of ursolic acid, vitexin, and oleonolic acid (ligand testing). These compound were taken from PubChem site, while aldose reductase enzyme (receptor) was obtained from the world protein bank with PDB 2HV5 code. This study incorporated in silica technique by using Auto dock vina software, Discovery Studio and Ligplot as visualization. The result of grid box optimization by redocking comparative ligand was 0.7Å RMSD. The docking result showed that the free Gibbs energy (∆G) of aldose reductase was (-11.7), Vitexin (-8.3), Ursolic acid (-7.7) and Oleonolic acid (-8.6). These value suggested that there was a stable inhibition reaction from the binahong leaves compound and the comparative ligand. Based on the Lipinski Rule, the composition of binahong leaves compound meets the Lipinski Rule criteria which means this medicine can be used orally except for vitexin and comparative ligands of zopolrestate which exceed the number of the atom.

Potential of Hanjeli (Coix lacryma-jobi) essential oil in preventing SARS-CoV-2 infection via blocking the Angiotensin Converting Enzyme 2 (ACE2) receptor

“…To determine whether a compound was predicted to have better activity, a comparison drug compound was used as a control. The test compound that has a lower affinity value than the comparison compound is predicted to have a more stable binding ability than the comparison compound (Suhadi et al 2019). In addition, the interaction of amino acid residues determines whether the compound has the same biological activity as the comparison or native ligand (Prasetiawati et al 2021).…”

“…In general, the binding between the drug-receptor was reversible, so the drug would leave the receptor immediately when the drug level in the extracellular fluid decreased. The bonds involved in drug and receptor interactions must be relatively weak but still strong enough to compete with other bonds (Suhadi et al 2019). Therefore, most of the docking results do not find any covalent bonds because covalent bonds are irreversible even though they produced strong affinity and stable interactions (Prasetiawati et al 2021).…”

“…Hydrogen bonding is a bond that involves the interaction of covalently bonded hydrogen atoms with electronegative atoms such as flour (F), nitrogen (N), oxygen (O) (Muttaqin et al 2019). In molecular docking, hydrogen bond is the main bond that maintains protein stability (Suhadi et al 2019). Hydrophobic interactions are the residue interactions of non-polar amino acids (Prasetiawati et al 2021).…”

Molecular Docking Study of IPBCC.08.610 Glucose Oxidase Mutant for Increasing Gluconic Acid Production

“…The analysis results showed that wild-type receptors had 89.4% residues in quadrant I, 10.4% residues in quadrant II, 0.2% residues in quadrant III, and 0% residues in quadrant IV (Figure 3). A good quality model or structure is expected to have more than 80% residues in the most favored region and less than 1% non-glycine residues in disallowed regions [42]. The 3D model of the wild-type receptor that has been made has good quality because there are more than 80% residues in the most favored region.…”

Molecular Docking Study of Flavonoid Compounds in The Guava Leaves (Psidium Guajava L.) Which Has Potential as Anti-Inflammatory COX-2 Inhibitors

“…The stability of the compound can be seen from its low binding energy. The lower the binding energy and the stronger noncovalent interactions may affect more spontaneous reactions between ligands and proteins (Suhadi, Rizarullah, and Feriyani 2019). Epicatechin-3-O-Gallate can be a candidate for COX-2 inhibitor and its strength is much higher when compared to Gallocatechin and Tamarixetin.…”