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Saputra, Made Agus Widiana
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH Saputra, Made Agus Widiana; Mahaswari, Anak Agung Istri Rani; Anggreni, Ni Ketut Sri; Putri, Wahyu Nadi Eka; 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 (333.564 KB) | DOI: 10.51511/pr.16

Abstract

Colorectal cancer is a malignant neoplasm originating from the colon or rectum. Overexpression of leukotriene A4 hydrolase (LTA4H) increases the growth of HCT116 colon cancer cells, therefore, this enzyme becomes an attractive target for commercial drug bestatin. Meanwhile, quercetin is a member of flavonoids possessing a wide variety of anticancer. This study aimed to determine the potential of quercetin as anti-colorectal cancer by inhibiting LTA4H through in silico molecular docking. The docking process involved optimizing quercetin structure, preparing LTA4H protein (PDB ID: 3U9W), validating the molecular docking method, and docking quercetin and bestatin on LTA4H. The binding energy of quercetin to LTA4H was -9.57 kcal/mol, while 28P native ligand and bestatin yielded -10.22 kcal/mol and -9.10 kcal/mol, respectively. Based on the binding energy value, quercetin has a potential inhibitory against the LTA4H.
Chlorogenic acid and kojic acid as anti-hyperpigmentation: in silico study Yudantara, I Made Agus; Cahyani, Ni Ketut Nitya; Saputra, Made Agus Widiana; Dewi, Ni Kadek Diah Parwati
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 (331.496 KB) | DOI: 10.51511/pr.23

Abstract

Hyperpigmentation is a skin problem caused by excessive melanin production due to continuous ultraviolet (UV) radiation. Kojic acid inhibiting melanin synthesis by tyrosinase enzyme is a prevalent treatment for hyperpigmentation. This study aims to determine the potential of chlorogenic acid and kojic acid as an anti-hyperpigmentation against tyrosinase using in silico molecular docking. The docking process involved optimizing chlorogenic acid and kojic acid structures, preparing tyrosinase protein (PDB ID: 5M8O), validating the molecular docking method, and docking of chlorogenic acid and kojic acid on tyrosinase. The binding energy of chlorogenic acid and kojic acid were -4.59 kcal/mol and -3.75 kcal/mol, while the binding energy of 0TR native ligand was -5.02 kcal/mol. The interaction of chlorogenic acid to tyrosinase involved ARG 321 and ARG 374 residues. The results suggest that chlorogenic acid and kojic acid has the potential as anti-hyperpigmentation agents through inhibition of the tyrosinase enzyme.
Co-Authors Anggreni, Ni Ketut Sri Cahyani, Ni Ketut Nitya Dewi, Ni Kadek Diah Parwati Mahaswari, Anak Agung Istri Rani Ni Putu Linda Laksmiani Putri, Wahyu Nadi Eka Yudantara, I Made Agus