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AUTHOR(S): Ni Nyoman Yuliani, Siswandono, Tristiana Erawati, Jefrin Sambara, Muhamad Satria Mandala
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ABSTRACT Background: Excessive UV exposure can cause immunosuppresion, photoaging and skin cancer. Sunscreen has aphysical protection mechanism throuh scattering sunlight that enters the skin. Objective: The flowe ethanol extract B. spectabilis Willd include: 16-Octadien-3-ol 37-dimethyl, 3-cyclohexen-1-old-4- methyl, 5-Hepten-2one-6-methyl, 1 Heptanol 6-methyl, Dimethylsulfoxonium, L-lactidacid, Carbamite, Frrmamide N-methyl, Formamide N-N-dimethyl and p-Trimethylsilyloxyphenyl-(trimethyl silyloxy) trimethylsilyacrylate. Method: Molegro Virtual Docker on the ethanil extract of bractea B.spectabilis Willd with method LC-MS. Result: The results of docking compounds with the main content of 16-Octadien-3-ol 37- dimethyl, which can be seen from the rerank score, namely -65.5258, -62.9153, -61.7784 Hydrogen bonding and electrostatic bonds in the main content of the ehanol extract of bractea B. spectabilis Willd 16-Octadien-3- ol 37-dimethyl with 4 amino acid tyrosinase namely Asn 378, Ser 394, Gly 360, Phe 362 while in the PABA control with 4 amino acids including His 215, His 192, Ser 394, Gly 389 and Kojic acid standard ligand with 7 amino acids including Gly 389, Ser 394, His 224, His 215, His 192, His 377 and His 404. Conclusion: The interaction of 16-Octadien-3-ol 37-dimethyl towards the tyrosinase enzyme is more harmonious and stable than the positive control PABA and the standard Kojic acid ligand. |
KEYWORDS Extract ethanol, Bractea Bougainvillea, Tabir surya and Molecular docking |
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Cite this paper Ni Nyoman Yuliani, Siswandono, Tristiana Erawati, Jefrin Sambara, Muhamad Satria Mandala. (2024) Molecule Docking Using Molegro Virtual Docker Method From Ethanol Extract of Bougainvillea Spectabilis Willd Bractea as an Inhibitor in Tyrosinase for Sunscreen. International Journal of Chemistry and Chemical Engineering Systems, 9, 1-8 |
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