Computational identification of potential acetylcholinesterase (AChE) and monoamine oxidase-B inhibitors from Vitis vinifera: a case study of Alzheimer's disease (AD).

Alzheimer's disease (AD) is the most prevalent neurodegenerative disease that affects people aged 60 years and above. Yet, the discovery of potent therapeutic agents against this disease has no utmost progress and a number of drug candidates could not make it out of the clinical trials at varied stages. At the same time, the currently available anti-cholinesterase (AChE) and monoamine oxidase-B (MAO-B) for the treatment of AD can only improve the clinical symptoms while the recently approved immunotherapy agent "remains questionable. Thus, the need for novel therapeutic agents with the potential to treat the aetiology of the disease. Herein, this study sought to examine the potential of a number of bioactive compounds derived from Vitis vinifera as a promising agent against AChE and MAO-B. Using a computational approach via molecular docking 23 bioactive agents were screened against AChE and MAO-B, and the compounds with a binding score below that of the standard ligand were further subjected to drug-likeness and pharmacokinetic screening. Eight and thirteen of the studied agents optimally saturated the active pocket of the AChE and MAO-B respectively, forming principal interactions with a number of amino acids at the active pocket of the targets and among these compounds only rutin failed the drug-likeness test by violating four parameters while all showed moderate pharmacokinetics features. A number of Vitis vinifera-derived bioactive compounds show excellent inhibitory potential against AChE and MAO-B, and moderate pharmacokinetic features when compared to the reference ligand (tacrine). These compounds are therefore proposed as novel AChE and MAO-B inhibitors for the treatment of AD and wet-lab analysis is necessary to affirm their potency.

Trace metal toxicity in some food items in three major markets in Ado-Odo/Ota LGA, Ogun State, Nigeria and associated health implications.

BACKGROUND: Many of the markets in Nigeria are open, where foodstuffs are laid bare on flat trays and open baskets, directly exposing them to environmental contaminants. This study aimed at determining whether some food items on sale around an industrialized area of Ogun State are contaminated with trace metals. METHODS: Seven different food items - Clarias gariepinus (roasted, fresh and smoked) Bos taurus (dried and fresh beef), zobo leaf (Hibiscus sabdariffa) and crayfish (Astacus leptodactylus) were sampled from three major markets, namely: Lusada, Atan and Ota in Ado-Odo/Ota LGA of Ogun State. They were analyzed for Lead, Cadmium, Nickel, Manganese and Zinc using Atomic Absorption Spectroscopy. RESULTS: Cd was not detected in most of the food items across the markets. Pb, Ni and Mn were detected in very high concentrations above the maximum allowable limits by international regulatory agencies. Zn was the only metal that was generally below regulatory limits in food items across the three markets. The Estimated Daily Intake (EDI) and Target Hazard Quotient (THQ) values were generally higher than values acceptable in food. CONCLUSION: Some of the food items consumed in this area are not entirely safe from metal toxicity and this may have serious health consequences.