In silico profiling of neem limonoids and gut microbiome metabolites for Alzheimer’s therapeutics: targeted inhibition of BACE1 and elucidation of intricate molecular crosstalk with tau oligomers, and bacterial gingipains - Agboola, Oluwaseun E.; Ayinla, Zainab A.; Agboola, Samuel S.; Omolayo, Esther Y.; Fadugba, Abimbola E.; Odeghe, Othuke B.; Olaiya, Oluranti E.; Oyinloye, Babatunji E. (Discover applied sciences, 2025)
Keywords: Affinity; Alzheimer's disease; Amyloid cascade; Amyloidogenesis; Applied and Technical Physics; Azadirachta indica; Binding; Brain research; Chemistry/Food Science; Cysteine proteinase; Disease; Drug development; Earth Sciences; Engineering; Environment; Fatty acids; Gingipain; Gingipain proteases; Gut microbiome metabolites; Hydrogen bonding; Hydrogen bonds; Hydrophobicity; Hypotheses; Inhibitors; Intestinal microflora; Investigations; Kinases; Libraries; Ligands; Limonoids; Materials Science; Melatonin; Membrane permeability; Metabolites; Microbiomes; Microorganisms; Molecular docking; Molecular weight; Neem; Neurodegeneration; Neurodegenerative diseases; Neurofibrillary tangles; Neurotoxicity; Oligomerization; Pathogenesis; Pathology; Peptides; Permeability; Phytochemicals; Protease; Proteases; Proteins; Receptors; Rutin; Secretase; Senile plaques; Tau oligomerization; Tau protein; Therapeutic targets; β-Site APP-cleaving enzyme 1; Gingipain proteases; Tau oligomerization; Alzheimer’s disease; Gut microbiome metabolites; Amyloid cascade