SIMULASI DINAMIKA MOLEKULER SENYAWA TURUNAN NARINGENIN SEBAGAI INHIBITOR ENZIM TIROSINASE

Hilda Robihatin Husen, NIM.: 19106030007 (2023) SIMULASI DINAMIKA MOLEKULER SENYAWA TURUNAN NARINGENIN SEBAGAI INHIBITOR ENZIM TIROSINASE. Skripsi thesis, UIN SUNAN KALIJAGA YOGYAKARTA.

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Abstract

The study of the Molecular Method of Dynamics (MD) on 5 Naringenin derivative compounds and their derivatives has been carried out. This research aims to determine the types of hydrogen bonds involved and the strength dynamics of each unit time between the naringenine-derived compound and the macromolecule of the enzyme tyrosinase in order to form a stable hydrogen bond. This research was conducted using data on the antioxidant activity of the Naringenin compound and its derivatives from experimental results (in vitro). Test ligand tethering results and receptors. The best conformation of the results of molecular tethering results is then confirmed its stability by simulating molecular dynamics using Yasara software 22.9.24. Based on the results of molecular tethering, the compound (E)-5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzilidine)-2-(4-hydroxyphenyl) chroman-4-on has the best affinity, which is with a bond-free energy value of -6.16 Then the compound has good interaction stability based on RMSD and H-Bond graphs. Thus, the compound (E)-5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzilidine)-2-(4-hydroxyphenyl) croman-4-one is predicted to be used as a candidate competitive inhibitor and non-competitive tyrosinase enzyme

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