Neurodegenerative diseases, for example Alzheimer’s, are perceived as driven by hereditary, cellular, and multifaceted biochemical actions. Numerous plant products, for example flavonoids, are documented in studies for having the ability to pass the blood-brain barrier and moderate the development of such illnesses. Computer-aided drug design (CADD) has achieved importance in the drug discovery world; innovative developments in the aspects of structure identification and characterization, bio-computational science, and molecular biology have added to the preparation of new medications towards these ailments. In this study we evaluated nine flavonoid compounds identified from three medicinal plants, namely T. diversifolia, B. sapida, and I. gabonensis for their inhibitory role on acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and monoamine oxidase (MAO) activity, using pharmacophore modeling, auto-QSAR prediction, and molecular studies, in comparison with standard drugs. The results indicated that the pharmacophore models produced from structures of AChE, BChE and MAO could identify the active compounds, with a recuperation rate of the actives found near 100% in the complete ranked decoy database. Moreso, the robustness of the virtual screening method was accessed by well-established methods including enrichment factor (EF), receiver operating characteristic curve (ROC), Boltzmann-enhanced discrimination of receiver operating characteristic (BEDROC), and area under accumulation curve (AUAC). Most notably, the compounds’ pIC₅₀ values were predicted by a machine learning-based model generated by the AutoQSAR algorithm. The generated model was validated to affirm its predictive model. The best models achieved for AChE, BChE and MAO were models kpls_radial_17 (R² = 0.86 and Q² = 0.73), pls_38 (R² = 0.77 and Q² = 0.72), kpls_desc_44 (R² = 0.81 and Q² = 0.81) and these externally validated models were utilized to predict the bioactivities of the lead compounds. The binding affinity results of the ligands against the three selected targets revealed that luteolin displayed the highest affinity score of −9.60 kcal/mol, closely followed by apigenin and ellagic acid with docking scores of −9.60 and −9.53 kcal/mol, respectively. The least binding affinity was attained by gallic acid (−6.30 kcal/mol). The docking scores of our standards were −10.40 and −7.93 kcal/mol for donepezil and galanthamine, respectively. The toxicity prediction revealed that none of the flavonoids presented toxicity and they all had good absorption parameters for the analyzed targets. Hence, these compounds can be considered as likely leads for drug improvement against the same.

• Allium cepa fortified feed protected against oxidative damage by potassium bromate. • Malondialdehyde (MDA) levels in the hepato-renal declined significantly in rat fed fortified feed. • Histo-architectural of hepato-renal cells were restored to near normal following the administration of fortified feed.

In Nigeria, Annona muricata L. has been used to treat a variety of ailments. The mechanism of the antimalarial activity of ethanolic leaf extract of Annona muricata (EEAML) was investigated using both an in vivo and an in silico approach. The experimental mice were divided into five groups: A-F. The mice in groups B-F were inoculated with Plasmodium berghei NK-65 and treated accordingly. Groups A and B are the negative and positive controls (infected and untreated), respectively. Group C received 10 mg/kg chloroquine (standard drug), whereas groups D-F received 100, 200, and 300 mg/kg body weight of the extract orally respectively. The mice were euthanized eight days after infection, and their liver and blood were collected and used in biochemical tests. Molecular docking was performed using the extract's HPLC compounds and Plasmodium falciparum proteins. In the suppressive, prophylactic, and curative tests, there was a significant decrease (p < 0.05) in parasitemia levels in groups treated with the extract compared to the positive control and standard drug. When compared to the positive control, there was a significant (p < 0.05) reduction in liver MDA, total cholesterol, and total triglyceride levels. The binding energies of luteolin and apigenin- pfprotein complexes were significantly (p < 0.05) higher compared to their respective references. The anti-plasmodial activity of the extract may result from its hypolipidemic effect, which deprives the parasite of essential lipid molecules needed for parasite growth, as well as from the inhibitory effects of apigenin and luteolin on specific proteins required for the Plasmodium metabolic pathway.

Erectile dysfunction (ED) is one of the main challenges occurring among men worldwide, and is characterised by trouble getting or keeping steady erection during sexual intercourse. Various drugs like sildenafil, a phosphodiesterase‐5 inhibitor (PDE‐5) are freely available in the pharmacies, though normally associated with several adverse. This study was designed to assess the molecular relations obtainable between catechin, garcinal, garcinoic acid and d‐tocotrienol compounds isolated from Garcinia kola and targeted receptor linked to ED. These processes include the molecular docking of catechin, garcinal, garcinoic acid, d‐tocotrienol, and sildenafil to receptor: PDE‐5 via AutoDock Vina. Following the docking of catechin, garcinal, garcinoic acid and d‐tocotrienol with the PDE‐5‐receptor protein, we observed that all are protein inhibitors with garcinoic acid showing better binding affinity −10.0 kcal/mol with PDE‐5 receptor relevant to ED. Hence, the results provided insights into the development of garcinoic acid as a replacement for present ED management, with further analysis worth considering.

Background:Alcoholic bitters have been acclaimed to boost sexual function and fertility in animals but there is no reported scientific evidence that evaluated its effects on the normal functioning of the testes. This study was therefore conducted to assess the effect of some alcoholic bitters on testicular function indices of male Wistar rats. Methods:A total of 25 male Wistar rats were assigned into five groups of five animals each and treated with distilled water, ethanol, Alomo, Striker and Orijin Alcoholic Bitters at 0.2, 0.2, 0.2, 0.16 and 0.3 ml/kg body weight respectively for 28 days. The animals were thereafter sacrificed and the serum obtained was used for the determination of sex hormones. Assessment of testosterone, luteinizing hormone (LH), follicle stimulating hormone (FSH), cholesterol, and malondialdehyde (MDA) concentrations as well as the activity of β-Hydroxy β-methylglutaryl-CoA reductase (HMG-CoA reductase), superoxide dismutase (SOD) and catalase (CAT) were carried out using standard methods. Results:There were significant (p < 0.05) increases in protein, cholesterol, testosterone, FSH and LH, as well as in the activity of HMG-CoA reductase, SOD and CAT in all the groups of animals administered the alcoholic bitters, whereas concentration of MDA was significantly reduced (p0.05) from those of the control animals. Conclusion:The alcoholic bitters enhanced the normal functioning of the testes, the antioxidant enzymes and the release of the reproductive hormones. This may partly explain its use in boosting sexual function and fertility in male rats.

Background: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality modulation with cannabis in rats.Methodology: Twenty-five male Wistar rats were randomly grouped into five: A, B, C, and D, each group have 5 rats. A (control): 0.2 ml 2% DMSO, B (vitamin C): 90 mg/kg body weight, C, D, and E were administered: 5 mg/kg, 10 mg/kg and 20 mg/kg body weight of ethanolic leaf extract of cannabis (ELEC) respectively. The rats were sacrificed 24 h after the last day of the 60 day oral administrations. Flavonoids were the predominant phytochemical present in the extract while quercetin, kemferol, silyman and gallic acid were identified.Results: The results showed a significant improvement (p < 0.05) in sperm quality and a significant increase in the concentrations of follicle-stimulating hormone, luteinizing hormone, triglycerides, cholesterol, and total protein determination compared to the normal control. Similarly, there was a significant increase (p < 0.05) in the activities of acid phosphatase, alkaline phosphatase, and superoxide dismutase compared to the normal control. RAC-alpha serine/threonine-protein kinase (AKT1)-silymarin complexes (-8.30 kcal/mol) and androgen receptor (AR)-quercetin complexes (9.20 kcal/mol) had the highest affinity.Conclusion: The antioxidant effects of the flavonoids in the ethanolic extract of cannabis may have protected testicular and sperm cells from oxidative damage. Biochemical processes and histopathological morphology were preserved by cannabis. The docking prediction suggests that the bioactive principle of cannabis may activate the androgenic receptors. The androgenic receptor modulation may be attributed to silymarin and quercetin.