In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH

Made Agus Widiana Saputra; Anak Agung Istri Rani Mahaswari; Ni Ketut Sri Anggreni; Wahyu Nadi Eka Putri; Ni Putu Linda  Laksmiani

doi:10.51511/pr.16

Made Agus Widiana Saputra Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0003-2090-5395
Anak Agung Istri Rani Mahaswari Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-6447-6062
Ni Ketut Sri Anggreni Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0003-1905-1943
Wahyu Nadi Eka Putri Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0001-6822-7015
Ni Putu Linda Laksmiani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-5492-7923

Keywords: colorectal cancer, LTA4H, molecular docking, quercetin

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.

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