Pharmacy Reports
Vol. 1 No. 1 (2021): Pharmacy Reports

Molecular docking of lutein as anti-photoaging agent in silico

I Gede Bayu Krisnayana (Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia)
Putu Dewi Febyani (Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia)
Ida Ayu Yadnyaningtias Permata Sari (Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia)
Ni Putu Linda Laksmiani (Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia)



Article Info

Publish Date
31 Dec 2021

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.

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Journal Info

Abbrev

pharmrep

Publisher

Subject

Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

Description

Pharmacy Reports is an open-access journal publishing peer-reviewed research in the pharmacy field, covering topics in pharmaceutics, biomedicine, pharmaceutical chemistry, bioinformatics, natural product, pharmacology and toxicology, and clinical pharmacy. Pharmacy Reports invites you to submit ...