Molecular docking of lutein as anti-photoaging agent in silico | Zendy

I Gede Bayu Krisnayana | Zendy; Putu Dewi Febyani | Zendy; Ida Ayu Yadnyaningtias Permata Sari | Zendy; Ni Putu Linda Laksmiani | Zendy

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Molecular docking of lutein as anti-photoaging agent in silico

Author(s) -

I Gede Bayu Krisnayana,

Putu Dewi Febyani,

Ida Ayu Yadnyaningtias Permata Sari,

Ni Putu Linda Laksmiani

Publication year - 2021

Publication title -

pharmacy reports

Language(s) - English

Resource type - Journals

ISSN - 2798-9798

DOI - 10.51511/pr.15

Subject(s) - photoaging , lutein , autodock , chemistry , docking (animal) , antioxidant , in silico , matrix metalloproteinase , hydrogen bond , biochemistry , carotenoid , stereochemistry , organic chemistry , biology , molecule , medicine , genetics , nursing , gene

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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