Background: Momordica charantia (M. charantia) has been used in traditional medicine for the management of complications associated with diabetes mellitus. Several phytochemicals with different pharmacological properties have been previously identified from the botanical; however, the mechanisms of actions of this plant vis-à-vis inhibition of non-enzymatic protein glycation are not known. This study aimed at understanding the putative mechanisms underlying the antiglycation properties of M. charantia extracts experimental and theoretical approaches. Methods: The antiglycation properties of the plant were evaluated by studying the inhibitory actions of methanol and aqueous extracts on glucose-induced glycation of Bovine Serum Albumin (BSA) and protein aggregation. The mode of binding of identified phenolics of the botanical with BSA, amyloid beta-peptide (1-42) and 3D amyloid beta (1-42) fibrils were also investigated. Results: The in vitro experimental properties of the extracts showed that the extracts could prevent inductions of protein glycation and protein folding. The molecular docking analyses revealed that phenolics had better binding affinities with chlorogenic acid showing the highest binding score (-7.13±0.04 kcal/mol) towards BSA than glucose and their respective interactions with BSA could prevent glucose-induced protein aggregation. Conclusion: Consequently, the results of this study provide insight into the probable mechanisms of actions of the extracts of M. charantia against the inhibition of advanced glycation end products formation

The study was conducted to determine the putative pharmacokinetic and toxicological properties of naphthalene and its derivatives, hence determining their harmful effects, if any in the normal daily function of the human system. The effects of these compounds on hormonal homeostasis and the endocrine system were also evaluated. The pharmacokinetic ADMET (Absorption, distribution, metabolism, excretion, and toxicity) properties were determined by running a computer-simulated prediction on the compounds based on their canonical SMILES (Simplified Molecular Input Line Entry System) structure using the pkCSM online prediction tool. The Canonical SMILES structures were obtained from the PubChem database. The predictive endocrine disruption potential was evaluated using the Endocrine Predictome computational tool which uses a molecular docking system to predict the interaction between the investigated chemicals and the affected nuclear receptors. The results showed that naphthalene and the derivatives have relatively high log P values, implying their respective lipophilicity; however, only naphthalene-1,2,6,7-tetrol could not permeate the blood-brain barrier. Moreover, all the selected compounds are substrates of the P-glycoprotein and do not inhibit their activity. The results also indicated that naphthalene and all four selected derivatives could have an inhibitory effect on the CYP1A2 enzyme and a disruptive effect on some endocrine functions due to their respective high binding affinity with endocrine receptors. In conclusion, the study showed that naphthalene and the derivatives could have adverse effects on the physiological function of the body vis-à-vis neurological damages, and various metabolic disorders. The predictive influence on the endocrine system also indicated the selected chemicals could induce detrimental changes in endocrine functions.