Electronic Theses and Dissertation

Pendahuluan: Photoaging adalah proses penuaan kulit yang kompleks terutama diakibatkan oleh paparan sinar ultraviolet (UV), yang memicu degradasi kolagen dan elastin melalui aktivitas enzim kolagenase dan elastinase. Ekstrak cascara pulp kopi Arabika Gayo diketahui mengandung senyawa antioksidan seperti caffeine, hexadecanoic acid, dan elaidic acid yang berpotensi sebagai agen anti-photoaging. Penelitian ini bertujuan mengevaluasi potensi antioksidan tersebut melalui metode molecular docking.
Metode: Penelitian ini menggunakan pendekatan in silico. menggunakan 3 senyawa minor dan 2 senyawa minor kimia aktif cascara pulp kopi arabika Gayo yang diperoleh dari hasil GC-MS. Sediaan ligan senyawa aktif diambil dari Pubchem dan target protein diunduh dari Protein Data Bank. Pendekatan ini terdiri dari molecular docking senyawa aktif yang telah ditemukan menggunakan PyRx dan interaksinya divisualisasikan oleh BIOVIA Discovey Studio software 2021. Molecular docking dilakukan menggunakan perangkat lunak PyRx dengan sistem AutoDock Vina untuk menghitung nilai binding affinity. Visualisasi interaksi ligan dan protein dilakukan menggunakan BIOVIA Discovey Studio software 2021.
Hasil: Senyawa aktif menunjukkan binding affinity yang baik terhadap protein target. Hexadecanoic acid dan elaidic acid memberikan nilai binding affinity masing-masing -6,0 kkal/mol terhadap kolagenase, mendekati kontrol positifnya. Dan caffeine memiliki nilai binding affinity -6,2 kkal/mol terhadap elastinase, menunjukkan interaksi signifikan dengan residu aktif protein melalui ikatan hydrogen, hidrofobik,dan Van Der Waals berkontribusi pada stabilitas kompleks ligan-protein.
Kesimpulan: Ekstrak cascara pulp kopi Arabika Gayo memiliki potensi sebagai inhibitor enzim kolagenase dan elastinase, dengan hexadecanoic acid, elaidic acid, dan caffeine sebagai senyawa aktif utama. Studi ini memberikan dasar ilmiah untuk pengembangan bahan alami dalam terapi anti-aging berbasis bioinformatika.
Kata Kunci: photoaging, cascara pulp, Senyawa kopi Arabika Gayo, molecular docking, enzim kolagenase, elastinase.

Introduction: Photoaging is the aging process of skin accelerated by exposure to ultraviolet (UV) light, which triggers the degradation of collagen and elastin through the activity of collagenase and elastinase enzymes. Gayo Arabica coffee cascara pulp extract is known to contain antioxidant compounds such as caffeine, hexadecanoic acid, and elaidic acid which have the potential to be anti-photoaging agents. This study aims to evaluate the potential of these antioxidants through the molecular docking method. Methods: This study used an in silico approach. using 3 minor compounds and 2 minor compounds of active chemical of Gayo arabica coffee cascara pulp obtained from GC-MS results. The active compound ligan preparation is taken from Pubchem and the target protein is downloaded from the Protein Data Bank. This approach consists of molecular docking of active compounds that have been discovered using PyRx and their interactions are visualized by BIOVIA Discovey Studio software 2021. Molecular docking was carried out using PyRx software with the AutoDock Vina system to calculate the binding affinity value. Visualization of ligan and protein interactions was carried out using BIOVIA Discovey Studio software 2021. Results: The active compound showed good binding affinity to the target protein. Hexadecanoic acid and elaidic acid provided binding affinity values of -6.0 kcal/mol each against collagenase, close to the positive control. And caffeine has a binding affinity value of -6.2 kcal/mol for elastinase, showing significant interactions with protein active residues through hydrogen, hydrophobic bonds, and Van Der Waals contributes to the stability of the ligan-protein complex. Conclusion: Gayo Arabica coffee pulp cascara extract has the potential as an inhibitor of collagenase and elastinase enzymes, with hexadecanoic acid, elaidic acid, and caffeine as the main active compounds. This study provides a scientific basis for the development of natural ingredients in bioinformatics-based anti-aging therapy. Keywords: photoaging, cascara pulp, Gayo Arabica coffee compounds, molecular docking, collagenase enzyme, elastinase.