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All Journal Jurnal Jejaring Matematika dan Sains Pharmacy Reports
Febyani, Putu Dewi
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Mathematics Medicine & Pharmacology Physics

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Studi In Silico Theaflavin sebagai Agen Anti-Photoaging: Studi In Silico Theaflavin sebagai Agen Anti-Photoaging Febyani, Putu Dewi; I Gede Bayu Krisnayana
Jurnal Jejaring Matematika dan Sains Vol. 4 No. 1 (2022): Vol. 4 No. 1 (2022): Edisi Juni 2022
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Palangka Raya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36873/jjms.2022.v4.i1.702

Abstract

Photoaging is skin aging due to extrinsic factors. Photoaging occurs due to excessive degradation of collagen caused by excessive exposure to UV radiation. Excessive UV exposure triggers induction of MMP-1 activities that actively degrade collagen in skin. Theaflavin is known to have pharmacological activity related to anti-photoaging. This study aims to determine the mechanism of MMP-1 inhibition by theaflavin, a polyphenol compound with high antioxidant activity, using in silico molecular docking. Molecular docking in silico is carried out in several step such as optimization of the 3D structure of theaflavin compounds, preparation of target protein, method validation, and docking between optimized theaflavin compounds and the MMP-1 enzyme (PDB ID: 966C) which refers to the binding energy parameter where The lower the binding energy value, the stronger and more stable the bond between theaflavin compound and the MMP-1 enzyme will be. The results obtained in the form of an binding energy between theaflavin compound with the MMP-1 enzyme, which is -10,56 kcal/mol, while the binding energy native ligand with the MMP-1 enzyme is -11,03 kcal/mol. This energy indicates that theaflavin compounds have potential as anti-photoaging agents because they are able to inhibit the MMP-1 enzyme.
Molecular docking of lutein as anti-photoaging agent in silico Krisnayana, I Gede Bayu; Febyani, Putu Dewi; Sari, Ida Ayu Yadnyaningtias Permata; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 1 No. 1 (2021): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (538.082 KB) | DOI: 10.51511/pr.15

Abstract

The accumulation of UV exposure resulted in the loss of skin elasticity, and the appearance of wrinkles on the skin is commonly known as photoaging. Matrix metalloproteinase-1 (MMP-1) is an enzyme that degrades type I and III fibrillar collagen. This study aims to determine the mechanism of MMP-1 inhibition by lutein, a carotenoid compound with high antioxidant activity, using in silico molecular docking. This study was conducted by optimization of lutein structure using HyperChem 8, preparation of MMP-1 (PDB ID: 966C) using Chimera 1.10.1, validation of the method, and docking lutein against MMP-1 using Autodock 4.2. The results showed lutein had binding energy of -12.28 kcal/mol, lower than RS2 native ligand (-10.83 kcal/mol). The hydrogen bond formed between lutein and MMP-1 through HIS228 residue. To conclude, lutein may be developed as an anti-photoaging agent by inhibiting the MMP-1.
Co-Authors I Gede Bayu Krisnayana Krisnayana, I Gede Bayu Ni Putu Linda Laksmiani Sari, Ida Ayu Yadnyaningtias Permata