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

• Published in: Discover applied sciences Vol. 7; no. 4; pp. 312 - 14
• Main Authors: Agboola, Oluwaseun E., Ayinla, Zainab A., Agboola, Samuel S., Omolayo, Esther Y., Fadugba, Abimbola E., Odeghe, Othuke B., Olaiya, Oluranti E., Oyinloye, Babatunji E.
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 07.04.2025; Springer Nature B.V; Springer
• Subjects: 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

Alzheimer’s disease (AD) is characterized by the accumulation of amyloid beta plaques and neurofibrillary tangles composed of hyperphosphorylated tau protein. This study computationally investigated natural neem compounds (limonoids) and gut microbiome metabolites for their inhibitory potential agai...