| Abstrakt: |
Recently, numerous studies have focused on characterizing the biochemical activities of new natural marine resources as functional foods. Eucheuma spinosum J. Agardh., family Solieraceae, is a potential functional food that is widely used as a natural food source and contains bioactive components. This study aims to identify the bioactivity, drug-likeness, and pharmacokinetics of 3-(3-methoxyphenyl) propanal isolated from E. spinosum, and to discover the molecular interactions between the ligand, 3-(3-methoxyphenyl) propanal, and various antioxidant and antibacterial receptors. The bioactivity of 3-(3-methoxyphenyl) propanal was analyzed using computational Prediction of Activity Spectra for Substance (PASS) analysis. The drug-likeness was examined based on Lipinski's rule and other parameters. The pharmacokinetics of 3-(3-methoxyphenyl) propanal were predicted, and the molecular interactions between the receptors governing the antioxidant and antibacterial activity and 3-(3-methoxyphenyl) propanal were determined using the molecular docking method and molecular dynamics simulation. Based on the PASS analysis, 3-(3-methoxyphenyl) propanal was predicted to inhibit JAK2 expression, which contributes to apoptosis, with a probability of a molecule to be active (Pa) values of 0.733 and 0.508. Additionally, 3-(3-methoxyphenyl) propanal is an oxygen scavenger (Pa 0.408) and antimutagenic (Pa 0.419). Based on the drug-likeness and pharmacokinetic analyses, 3-(3-methoxyphenyl) propanal meets the requirements for an oral drug. Molecular docking revealed that binding affinity of 3-(3-methoxyphenyl) propanal for superoxide dismutase, tyrosinase, glutathione peroxidase, UDP-N-acetylmuramate, and penicillin-binding protein was −5.5, −6.1, −4.2, −6.2, and −4.9 kcal mol − 1, respectively. Moreover, according to molecular dynamics simulation, propanal 3-(3-methoxyphenyl) propanal has stronger interaction with tyrosinase than the positive control. Based on PASS analysis and molecular docking results, 3-(3-methoxyphenyl) propanal exhibited promising potential as an antioxidant. [ABSTRACT FROM AUTHOR] |
