Sains Natural: Journal of Biology and Chemistry
Vol. 16 No. 3 (2026): Sains Natural

Molecular Docking and Clustering of Apple (Malus sylvestris Mill) and Date (Phoenix dactylifera L.) Metabolites as Anti-Inflammatory Agents

Amanda Oktaviani Setiawan (Sekolah Tinggi Teknologi Industri dan Farmasi Bogor)
Dr. Harry Noviardi (Sekolah Tinggi Teknologi Industri dan Farmasi Bogor)
Nina Imaniar (Sekolah Tinggi Teknologi Industri dan Farmasi Bogor)



Article Info

Publish Date
23 Jul 2026

Abstract

Inflammation is the body's defense response to infections, physical injuries, metabolic disorders, and autoimmune diseases. Foreign agents will attach to TLR (Toll Like Receptor) and initiate the activationNF-κB within nucleus. This signaling induce release of IL-1β, IL-6, TNF-α, and iNOS. The manalagi apple and sukari date fruit are known to have bioactive compounds like flavonoids and phenols that could help reduce inflammation. This study seeks to identify the potential compounds in Malus sylvestris Mill, and Phoenix dactylifera L. as anti-inflammatory agents that inhibit the cytokines IL-1β, IL-6, TNF-α, and iNOS. These compounds were tested with parameters such as binding affinity (∆G), inhibition constant (Ki), physicochemical properties, absorption, distribution, metabolism, excretion, and toxicity (ADMET), as well as molecular dynamics. Ellagic acid, one of the 76 compounds obtained, has the potential to be an effective anti-inflammatory agent. It inhibits IL-1β (-4.901 kkal/mol and 0.9918 uM), IL-6 (-6.424 kkal/mol and 0.9892 uM), iNOS (-8.597 kkal/mol and 0.9856 uM), and TNF-α (-9.347 kkal/mol and 0.9843 uM). Ellagic acid has a molecular weight of 302.194 g/mol, a LogP partition coefficient of 1.3128, 4 hydrogen donors, and 8 hydrogen acceptors. Ellagic acid also has good ADME properties with a toxicity class of 6, non-mutagenis, and non-hepatotoxic.

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Journal Info

Abbrev

JSN

Publisher

Subject

Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Jurnal Sains Natural is a peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication with the objectives to explore the knowledge about natural sciences. This journal incorporates not only all branches of chemistry and biology, but ...