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All Journal Chimica et Natura Acta Bioscientist : Jurnal Ilmiah Biologi
Sopian, Devia Angelina
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Education Environmental Science Immunology & microbiology Materials Science & Nanotechnology Social Sciences

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Potensi Metabolit Sekunder Tanaman Syzygium sp. Terhadap LOX-1 Sebagai Target Terapi Penyakit Aterosklerosis: Studi In Silico Raizma, Elda Zaelita Nurul; Sopian, Devia Angelina; Alifianto, Handika Maulana; Eshananda, Yuriza; Simanjuntak, Sorta Basar Ida
Bioscientist : Jurnal Ilmiah Biologi Vol. 13 No. 1 (2025): March
Publisher : Department of Biology Education, FSTT, Mandalika University of Education, Indonesia.

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/bioscientist.v13i1.14817

Abstract

Atherosclerosis is a cardiovascular disease characterized by the accumulation of oxidized lipoproteins in the arterial wall, which is triggered by LOX-1 receptor activation. The members of Syzygium genus contains secondary metabolites with antioxidant and anti-inflammatory activities that have the potential to inhibit LOX-1. This study aims to evaluate the interaction of compounds from Syzygium cumini, Syzygium aromaticum, Syzygium malaccense, and Syzygium jambos against LOX-1 using in silico method. Analysis was conducted through molecular docking, pharmacophore selection based on hydrophobic and hydrogen bond interaction criteria, and validation using Root Mean Square Deviation (RMSD ≤ 3 Å) values. The research results showed that gallic acid has the highest affinity (-4.1 kcal/mol), followed by linalool (-3.8 kcal/mol), kaempferol (-3.4 kcal/mol), oxalic acid (-3.4 kcal/mol), quercetin (-2.2 kcal/mol), and myricetin (-1.4 kcal/mol). The compounds with the highest affinity interacted with key LOX-1 residues, suggesting potential inhibition of the receptor. In conclusion, gallic acid is the most potent LOX-1 inhibitor candidate based on its stable interaction and highest affinity value. Further studies are needed to confirm its biological activity through in vitro and in vivo approaches.
Computational Study of Household Plants as Immunomodulators on Human Metapneumovirus Raizma, Elda Zaelita Nurul; Sopian, Devia Angelina; Alifianto, Handika Maulana; Yahya, Jasmine Rizkyta; Bimantoro, Tanaya Aryo Jalu; Eshananda, Yuriza
Chimica et Natura Acta Vol 14, No 1 (2026)
Publisher : Departemen Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/cna.v14.n1.69624

Abstract

Human metapneumovirus (HMPV) is a causative agent of acute lower respiratory tract infections, especially in children. Until now, there are not many natural-based immunomodulatory therapies available. This study aims to explore the potential of household plants from the Syzygiumand zingiber Genus as immunomodulators against HMPV using computational studies. The target receptor used is RNA-dependent RNA polymerase (RdRp), a vital enzyme in HMPV genome replication. The methods used include molecular docking, validation of biological activity through Way2Drug and evaluation of pharmacokinetic feasibility using Lipinski’s Rule of Five. Based on the docking results, the compounds with the strongest binding affinity are myricetin (-8.3 kcal/mol) from the Syzygiumgenus and 10-gingerdione (-7.2 kcal/mol) from the Zingiber genus. Based on the Way2Drug assay results, myricetin compounds from the Syzygiumgenus showed the strongest antioxidant potential (Pa 0.924). In the Zingiber Genus, the compound 10- gingerdione showed the highest antiviral value (Pa 0.434). Based on the Lipinski’s Rule of Five analysis, quercetin from the Syzygiumgenus and 10-gingerol from the Zingiber genus fulfilled all five criteria. Both showed high potential as natural immunomodulatory agents against HMPV, confirming that secondary metabolites from household plants deserve further research as natural immunomodulators.
Co-Authors Alifianto, Handika Maulana Bimantoro, Tanaya Aryo Jalu Eshananda, Yuriza Raizma, Elda Zaelita Nurul Sorta Basar Ida Simanjuntak Yahya, Jasmine Rizkyta