Moringa oleifera → BACE1

Target

BACE1 (EC 3.4.23.46), docked against PDB structure 3L5D, using the structure’s native ligand (tartaric acid) for validation.

Source

Ten known secondary metabolites of Moringa oleifera (kelor) were docked against BACE1: 1,3-dibenzyl urea, 1,4-naphthoquinone, β-sitosterol, lupeol acetate, niazirin, β-sitosterol-3-O-β-D- galactopyranoside, pterygospermin, chlorogenic acid, cytoglucoside, and ellagic acid. Compound structures were taken from prior literature rather than freshly extracted and characterized for this study.

Method

Molecular docking with AutoDock 4.2 and AutoDockTools 1.5.6, validated by re-docking the native ligand (RMSD 1.71 Å, binding energy -3.56 kcal/mol). Pharmacokinetic and toxicity properties were then predicted for the docked compounds using ADMETlab 2.0 and pkCSM. See Methods for EnzymeBase’s general description of molecular docking.

Niazirin showed the best match to the native ligand’s key binding residues: a binding energy of -4.13 kcal/mol and inhibition constant (Ki) of 943.16 µM, with hydrogen bonds at ARG68 and ASN175 (the same residues engaged by the native ligand) and a hydrophobic interaction at LEU228. Pterygospermin had a lower binding energy overall (-6.29 kcal/mol) but did not share the native ligand’s key residues and formed no hydrogen bond, so the original authors treated niazirin as the more meaningful hit. Niazirin passed Lipinski’s rule of five, showed no predicted mutagenicity or carcinogenicity (AMES test), and was predicted able to cross the blood-brain barrier, though its predicted intestinal absorption (58.3%) and Caco-2 permeability were only moderate.

Original source

This entry curates findings from a third party’s published, peer-reviewed work. The finding belongs to the authors below; EnzymeBase is credited only for compiling it here.

Apriali, K. D., Triana, E., Farhani, M. I., Khoirunnisa, A., & Nur’aini, Y. A. (2022). Studi Penambatan Molekul dan Prediksi ADMET Senyawa Metabolit Sekunder Tanaman Kelor (Moringa oleifera L.) sebagai Inhibitor BACE1 pada Penyakit Alzheimer. Fitofarmaka: Jurnal Ilmiah Farmasi, 12(1), 58–67. https://doi.org/10.33751/jf.v12i1.4351

Authors’ affiliation: Faculty of Pharmacy, Universitas Padjadjaran, Bandung, Indonesia.

Data availability

The article is open access under a Creative Commons Attribution- ShareAlike license and includes full docking and ADMET result tables. No separate raw dataset or repository is referenced in the publication beyond the article itself.

Last updated

2026-08-10