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All Journal Pharmacy Reports Acta Holistica Pharmaciana
Suryadewi, Kadek Dinda
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology Other

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Molecular docking of gallic acid as anti-photoaging in silico Dewi, Ni Kadek Diah Parwati; Suryadewi, Kadek Dinda; Fitriari, Diah Mawarni; Andini, Kadek Lia; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 1 No. 2 (2021): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (333.053 KB) | DOI: 10.51511/pr.18

Abstract

Skin aging caused by excessive exposure to ultraviolet is known as photoaging. The mechanism underlying skin photoaging relates to collagen degradation in the extracellular matrix (ECM) by overexpression of matrix metalloproteinases-1 (MMP-1). Gallic acid is a phenolic antioxidant found in many types of plants and can be used as an anti-photoaging agent due to its antioxidant activity. This study aims to determine the potential effect of gallic acid as an anti-photoaging against MMP-1 using in silico molecular docking. The stages included gallic acid structure optimization using the HyperChem 8, preparation of protein target MMP-1 (PDB ID: 966C) using the Chimera1.10.1, validation the molecular docking protocol, and docking gallic acid on MMP-1 with the Autodock 1.5.6. The results showed that gallic acid had an affinity for MMP-1 with a binding energy of -6.0 kcal/mol. There are similar amino acid residues in hydrogen bonds between the native ligand RS2 with MMP-1 and gallic acid with MMP-1, namely ALA 182, LEU 181, and HIS 218. The results suggest that gallic acid has the potential as the anti-photoaging agent through the inhibition of the MMP-1 enzyme.
Uji Senyawa Mirisetin Sebagai Antiinflamasi Melalui Pendekatan In Silico Molecular Docking Suryadewi, Kadek Dinda; Pratama, I Putu Ari Anggara Catur
Acta Holistica Pharmaciana Vol 4 No 1 (2022): Acta Holistica Pharmaciana
Publisher : School of Pharmacy Mahaganesha (Sekolah Tinggi Farmasi Mahaganesha)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62857/ahp.v4i1.64

Abstract

Mirisetin merupakan senyawa yang termasuk golongan flavonoid yang dapat ditemukan pada berbagai tumbuhan tropis. Senyawa mirisetin diyakini memiliki aktivitas sebagai antiinflamasi melalui penghambatan enzim penyebab inflamasi. Penelitian in silico dengan dockig molekuler dilakukan untuk mengetahui interaksi mirisetin dengan suatu protein target yaitu caspase-1. Hasil energi ikatan yang diperoleh adalah -5,95 kkal/mol. Nilai energi ikatan yang diperoleh lebih negatif dibandingkan dengan energi ikatan yang dihasilkan oleh native ligand dengan protein target yaitu sebesar -4,21 kkal/mol. Nilai energi ikatan yang lebih negatif menandakan afinitas mirisetin lebih kuat dibandingkan dengan native ligand. Native ligand dan mirisetin berinteraksi melalui ikatan hidrogen melibatkan beberapa residu asam amino. Adanya residu asam amino yang serupa menandakan mirisetin berinteraksi dengan cara yang mirip dengan native ligand dalam menghambat caspase-1.
Co-Authors Andini, Kadek Lia Dewi, Ni Kadek Diah Parwati Fitriari, Diah Mawarni Ni Putu Linda Laksmiani Pratama, I Putu Ari Anggara Catur