Indonesian Journal of Pharmaceutical Science and Technology
Vol 10, No 2 (2023)

Molecular Docking of Red Betel Leaf Bioactive Compounds (Piper crocatum) as Lipoxygenase Inhibitor

Fernanda Chairunisa (1Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Bogor 16680, West Java Indonesia.)
Mega Safithri (1Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Bogor 16680, West Java Indonesia.)
Dimas Andrianto (1Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Bogor 16680, West Java Indonesia.)
Rini Kurniasih (1Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Bogor 16680, West Java Indonesia.)
Riyan Alifbi Putera Irsal (1Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Bogor 16680, West Java Indonesia.)



Article Info

Publish Date
15 Jun 2023

Abstract

Degenerative diseases occurred due to several risk factors that are directly related to inflammationwhich affected several diseases such as coronary heart disease (CHD) and diabetes. One of theinflammatory causative agents is leukotrienes produced by the lipoxygenase enzyme (LOX) so thatit takes anti-inflammatory drugs made from herbal plants. Red betel leaf (Piper crocatum) potentiallyinhibited the lipoxygenase enzyme because it contains potential phytochemical compounds suchas alkaloids, flavonoids, eugenol, saponins, and tannins. This research aimed to test the inhibitionof active compounds from extract and fractions of red betel leaves that have the best inhibition forlipoxygenase enzymes causing malondialdehyde formed through molecular docking simulations. Thisresearch used lipoxygenase enzyme as receptor (PRB code: 4NRE), C8E as natural ligand and activecompound from extract and fractions of red betel leaves as a ligand. The highest inhibition regarded toNandrolone phenylpropionate and Sofalcone ligand with -10.4 kcal/mol and -9.1 kcal/mol of affinityenergy. Amino acid residues that played a role in ligand and receptor interaction were HIS373 andHIS378. The receptor structure with the best ligands was declared stable based on molecular dynamicssimulations.

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Journal Info

Abbrev

ijpst

Publisher

Subject

Computer Science & IT Medicine & Pharmacology

Description

Jurnal Sains dan Teknologi Farmasi Indonesia (IJPST) adalah publikasi ilmiah pada seluruh aspek Sains dan Teknologi Farmasi. Jurnal ini diterbitkan 3 kali setahun untuk menyediakan forum bagi apoteker, dan profesional kesehatan lainnya untuk berbagi praktik terbaik, meningkatkan jaringan kerja dan ...