Bioinformatics Study of Arctigenin from Jatropha curcas as a KEAP1-Nrf2 Modulator for Antioxidant Activity

2025-11-16T18:28:58+00:00

Oxidative stress is a major contributor to metabolic disorders, making the Keap1–Nrf2 pathway a key therapeutic target for antioxidant interventions. This study aimed to evaluate the therapeutic potential of Arctigenin, a lignan from Jatropha curcas leaves, as a natural Keap1 antagonist using an in silico bioinformatics approach. Molecular docking with YASARA Structure was used to determine bond affinity and interaction dynamics, followed by 50-ns molecular dynamics simulations to assess the stability of the complex. ADMET and drug-likeness predictions were performed to evaluate pharmacokinetic properties and safety. Arctigenin demonstrated strong binding affinity (-8.73 kcal/mol) and formed six hydrogen bonds with key Kelch residues (Arg415, Ser508, Val604, Leu365, Ala510, Val463), along with stable hydrophobic and π interactions involving Arg415, Ala556, Leu557, and Tyr572. Molecular dynamics confirmed complex stability, indicated by low RMSD values for Cα and backbone (1.6–1.8 Å), minimal residue fluctuations, stable radius of gyration (17.7–18.1 Å), and consistent SASA. ADMET predictions showed excellent intestinal absorption (94.416%), low blood-brain barrier permeability, and favorable safety profile (AMES-negative, non-hepatotoxic). Overall, Arctigenin exhibits strong potential as a natural Keap1 inhibitor for the development of antioxidant, antihypertensive, or antidiabetic drugs.

SNEDDS Formulation of Bay Leaf Oil as a Natural Preservative and FTIR Chemometric Authentication Test

2025-12-15T11:17:36+00:00

This study developed a self-nanoemulsifying drug delivery system (SNEDDS) for bay leaf essential oil as a natural preservative. The oil was extracted for 6 hours with a yield of 0.55%. Physical characterization showed the oil quality met standards, although the peroxide value was relatively high. Solubility testing indicated that bay leaf oil, PEG 400, and Tween 80 were the best combination. SNEDDS formulation optimization was performed using Design Expert, resulting in 13 formulations. Drug loading testing showed that 15 mg of chitosan and bay leaf extract were the optimal concentrations without precipitation. Formulations 4 and 9 met the SNEDDS criteria: transmittance >99%, droplet size <30 nm, polydispersity index <0.3, zeta potential −20 to −25 mV, emulsification time <36 seconds, and oral pH. FTIR analysis confirmed the dominance of the lipid fraction and the absence of contamination. Chemometric analysis distinguished bay leaf oil from other oils.

Indonesian Journal of Pharmacy and Natural Product

Bioinformatics Study of Arctigenin from Jatropha curcas as a KEAP1-Nrf2 Modulator for Antioxidant Activity

SNEDDS Formulation of Bay Leaf Oil as a Natural Preservative and FTIR Chemometric Authentication Test