Acetylcholinesterase (AChE) has been an effective target for insecticide development which is a very important aspect of the global fight against insect-borne diseases. The drastic reduction in the sensitivity of insects to AChE-targeting insecticides like organophosphates and carbamates have increased the need for insecticides of natural origin. In this study, we used Drosophila melanogaster as a model to investigate the insecticidal and AChE inhibitory potentials of Cymbopogon citratus and its bioactive compounds. Flies were exposed to 100 and 200 mg/mL C . citratus leaf extract for a 3-h survival assay followed by 45 min exposure for negative geotaxis and biochemical assays. Molecular docking analysis of 45 bioactive compounds of the plant was conducted against Drosophila melanogaster AChE (DmAChE). Exposure to C. citratus significantly reduced the survival rate of flies throughout the exposure period and this was accompanied by a significant decrease in percentage negative geotaxis, AChE activity, catalase activity, total thiol level and a significant increase in glutathione-S-transferase (GST) activity. The bioactive compounds of C. citratus showed varying levels of binding affinities for the enzyme. (+)-Cymbodiacetal scored highest (−9.407 kcal/mol) followed by proximadiol (−8.253 kcal/mol), geranylacetone (−8.177 kcal/mol), and rutin (−8.148 kcal/mol). The four compounds occupied the same binding pocket and interacted with important active site amino acid residues as the co-crystallized ligand (1qon). These compounds could be responsible for the insecticidal and AChE inhibitory potentials of C. citratus and they could be further explored in the development of AChE-targeting insecticides.

Inflammatory bowel diseases (IBDs) comprising ulcerative colitis, Crohn’s disease and microscopic colitis are characterized by chronic inflammation of the gastrointestinal tract. IBD has spread around the world and is becoming more prevalent at an alarming rate in developing countries whose societies have become more westernized. Cell therapy, intestinal microecology, apheresis therapy, exosome therapy and small molecules are emerging therapeutic options for IBD. Currently, it is thought that low-molecular-mass substances with good oral bio-availability and the ability to permeate the cell membrane to regulate the action of elements of the inflammatory signaling pathway are effective therapeutic options for the treatment of IBD. Several small molecule inhibitors are being developed as a promising alternative for IBD therapy. The use of highly efficient and time-saving techniques, such as computational methods, is still a viable option for the development of these small molecule drugs. The computer-aided ( in silico ) discovery approach is one drug development technique that has mostly proven efficacy. Computational approaches when combined with traditional drug development methodology dramatically boost the likelihood of drug discovery in a sustainable and cost-effective manner. This review focuses on the modern drug discovery approaches for the design of novel IBD drugs with an emphasis on the role of computational methods. Some computational approaches to IBD genomic studies, target identification, and virtual screening for the discovery of new drugs and in the repurposing of existing drugs are discussed.

Aim: The aim of this study was to investigate and compare the antioxidative properties of the mistletoe plant obtained from three different host species namely Psidium guajava, Vernonia amygdalina and Moringa olifera lam. Study Design: Experimental Design Place and Duration of Study: Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences and Department of Biochemistry, College of Health Sciences, University of Jos, Nigeria. Methodology: Crude methanolic leaf extracts were studied for their antioxidative properties; Iron reducing and Iron-chelating activities, Nitric oxide (NO) radical and 2,2-diphenyl 1-picrylhydrazyl (DPPH) radical scavenging activities and the lipid peroxidation and thiobarbituric acid reaction (TBAR) methods. One way ANOVA was used for the result analysis with P<.05 for significant difference. Results: Mistletoes from Psidum guajava (MSPG) had significantly higher reducing property (0.16 – 0.20mg/mL); the chelating property of Mistletoes from Moringa olifera (MSMO) was significantly lower (45.7 – 58.9%); DPPH radical scavenging activity had no significant difference; and Nitric oxide scavenging activity was significantly higher in MSPG (72.1% in 75mg/mL) than the extracts from other hosts. MSPG had significantly higher TBAR inhibition using both FeSO4 (77.8% at 125µg/mL) and Sodium nitroprusside (61.6+1.0% at 125µg/mL) with an IC50 of 30.27µg/mL . Extract of Tapinanthus globiferus leaves from Psidium guajava had more antioxidative activities in the TBARs followed by Tapinanthus globiferus leaf extract from Vernonia amygdalina (MSVA). Conclusion: From the study, mistletoes from Psidium guajava had higher antioxidant activity compared to other hosts, which probably justifies its use for treatment of cancer in traditional medicinal practice.

Oxidative stress overwhelms the antioxidant mechanisms of living systems, with active involvement in the pathogenesis of several diseases. Natives of Gangnim in the Plateau State of Nigeria may be unknowingly endowed with some protective advantages against oxidative stress for their habitual consumption of Artemisia annua tea. The antioxidant activities of A. annua extracts were determined using in vitro methods and the inhibitory potentials of twenty-nine (29) bioactive compounds of the plant against oxidative stress target proteins were assessed through molecular docking analysis. These extracts showed significantly high activities in scavenging nitric oxide, 2,2-diphenyl-1-picrylhydrazyl (DPPH) and reducing ferric (Fe3+) to ferrous (Fe2+) iron. Virtually, none of the bioactive compounds binds to the active site of the antioxidant protein targets. Rather, 72.41, 93.10 and 75.86% of these compounds bind with high binding affinity to the activator binding sites of superoxide dismutase (SOD), glutathione peroxidase (GSH-Px) and catalase (CAT) respectively. 7,8-dimethylalloxazine (-8.10 kcal/mol) ranked highest as a prospective inhibitor of xanthine oxidase (XOX). The antioxidant activity exhibited by the extracts of the locally cultivated A. annua and the molecular interactions of its bioactive compounds against the protein targets used predict that oxidative stress inhibition could be effectively achieved with these phytochemicals.

Coronavirus disease 2019 (COVID-19) is a zoonotic disease caused by a novel virulent virus known as Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Up till now, there is still a continuous increase in cases, morbidity and fatality associated with the disease throughout the world. Azadirachta indica (Neem) is a medicinal plant popularly known for its antimalarial and broad-spectrum antiviral activities. The bioactive compounds of Neem were therefore analyzed in this study for possible inhibitory activity against the SARS-CoV-2 3-Chymotrypsin (3C)-like protease (Main protease), an important therapeutic target of the virus. This was done through a computational approach involving molecular docking, pharmacophore modelling and ADMET studies. Out of 150 Neem compounds subjected to molecular docking against the main protease, rutin had the highest binding affinity followed by tannin amine, quercitrin, hyperoside and kaempferol, before the standard inhibitor K36. The compounds interacted with Glu-166, Asn-142, His- 41, Cys-145 and other crucial amino acids residues of the catalytic cleft of the protease. Most of the selected compounds displayed acceptable drug-likeness, pharmacokinetic and toxicity parameters. These compounds could therefore be developed further for the treatment and management of COVID-19 after experimental studies.