Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substances called nutraceuticals are present in food sources and can be used in the management of diseases. Finding their molecular targets can help in the creation of disease-specific new therapies. The purpose of this review was to explore molecular docking's application to the study of dietary supplements and disease management. First, an overview of the fundamentals of molecular docking and the various software tools available for docking was presented. The limitations and difficulties of using molecular docking in nutraceutical research are also covered, including the reliability of scoring functions and the requirement for experimental validation. Additionally, there was a focus on the identification of molecular targets for nutraceuticals in numerous disease models, including those for sickle cell disease, cancer, cardiovascular, gut, reproductive, and neurodegenerative disorders. We further highlighted biochemistry pathways and models from recent studies that have revealed molecular mechanisms to pinpoint new nutraceuticals' effects on disease pathogenesis. It is convincingly true that molecular docking is a useful tool for identifying the molecular targets of nutraceuticals in the management of diseases. It may offer information about how nutraceuticals work and support the creation of new therapeutics. Therefore, molecular docking has a bright future in nutraceutical research and has a lot of potentials to lead to the creation of brand-new medicines for the treatment of disease.

Background: Cancer chemotherapy is difficult because current medications for the treatment of cancer have been linked to a slew of side effects; as a result, researchers are tasked with developing greener cancer chemotherapies. Moringa oleifera has been reported with several bioactive compounds which confirm its application for various ailments by traditional practitioners. In this study, we aim to prospect the therapeutic potentials of M. oleifera phytocompounds against cancer proliferation as a step towards drug discovery using a computational approach. Target proteins: dihydrofolate reductase (DHFR) and B-Cell Lymphoid-2 (BCL-2), were retrieved from the RCSB PDB web server. Sixteen and five phytocompounds previously reported in M. oleifera leaves (ML) and seeds (MS), respectively, by gas chromatography–mass spectrometry were synthesized and used in the molecular docking study. For accurate prediction of binding sites of the target proteins; standard inhibitors, Methotrexate (MTX) for DHFR, and Venetoclax (VTC) for BCL-2, were docked together with the test compounds. We further predicted the ADMET profile of the potential inhibitors for an insight into their chance of success as candidates in drug discovery. Results: Results for the binding affinities, docking poses, and the interactions showed that ML2, ML4-6, ML8-15, and MS1-5 are potential inhibitors of DHFR and BCL-2, respectively. In the ADMET profile, ML2 and ML4 showed the best drug-likeness by non-violation of Lipski Rule of Five. ML4-6, ML8, ML11, ML14-15, and MS1, MS3-5 exhibit high GI absorption; ML2, ML4-6, ML8, MS1, and MS5 are blood–brain barrier permeants. ML2, ML4, ML9, ML13, and MS2 do not interfere with any of the CYP450 isoforms. The toxicity profile showed that all the potential inhibitors are non-carcinogenic and non-hERG I (human ether-a-go-go related gene I) inhibitors. ML4, ML11, and MS4 are hepatotoxic and ML7, ML10, and MS4 are hERG II inhibitors. A plethora of insights on the toxic endpoints and lethal concentration values showed that ML5, ML13, and MS2 are comparatively less lethal than other potential inhibitors. Conclusion: This study has demonstrated that M. oleifera phytocompounds are potential inhibitors of the disease proteins involved in cancer proliferation, thus, an invaluable step toward the discovery of cancer chemotherapy with lesser limitations.

Male reproductive health has deteriorated in recent years as a result of industrialization, which has led to the use of desirable chemicals, like Bisphenol A (BPA), of underlying toxicity. Cucumeropsis mannii seed is a common soup thickener that produces vegetable oil as well as essential nutrients making it a source of nutraceuticals enlisted with a wide range of therapeutic effects. A total of 48 adult male Wistar rats (120 ± 200g) were used in this study. They were completely randomized and divided into six groups: A (1ml olive oil) irrespective of the weight, B [BPA 100 mg/kg body weight (bw)], C (CMSO 7.5 ml/kg bw), D (CMSO 7.5 ml/kg bw + BPA 100 mg/kg bw), E (CMSO 5.0 ml/kg bw + BPA 100 mg/kg bw), and E (CMSO 2.5 ml/kg bw + BPA 100 mg/kg bw). At the end of the administration via oral routes, rats were sacrificed and testes were collected for biochemistry and histological analysis. BPA significantly (P < 0.05) decreased total testicular protein, epididymal sperm parameters (count, volume, and motility), Mitochondrial Membrane Potential (MMP), body weight, testicular volume; and significantly (P < 0.05) increased testicular enzymes (alkaline phosphatase and lactate dehydrogenase), testicular index; plus histological damages. Interestingly, co-administration of BPA and CMSO significantly (P < 0.05) reversed the biochemical and histological changes. CMSO prevented the biochemistry and histological alterations hence reducing the testicular toxicity. Therefore, CMSO has the potential to be a promising novel nutraceutical for the treatment and management of BPA-induced testicular toxicity.

Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target as therapeutic agents in an in vitro and in silico assay. Mineral compositions, antioxidant, and GC-MS characterization were studied. The cytotoxicity effect was measured on HeLa and HT-29 cells by MTT assay. In silico potential inhibitors of Cathepsin B (CathB) as a cancer biomarker were determined. The flame photometry produced marked Na+ and K+. GC-MS revealed eighteen bioactive components. The fractions (chloroformic 47.00, ethanolic 45.52, and aqueous 40.13) of MWL caused a higher inhibition ratio compared to standards. The MWL showed a significant cytotoxic effect on the treated cell lines at concentrations of 150 and 200 μg/ml and 100, 150, and 200 μg/ml for HT-29 and HeLa cells, respectively. Ten bioactives (MWL 4, 5, 6, 8, 9, 10, 14, 15, 17, and 18) showed potential inhibition of CathB with binding affinities of −4.40 to −8.3 Kcal/Mol. However, MWL 4, 9, 14, and 17 which have higher binding affinities (−6.7, −7.1, −8.2, and −8.3, respectively) than the standard inhibitor (−6.5) were the lead molecules. These chemical profiles and potential molecular targets unraveled in this study propose that MWL has a promising anticancer activity.

Malaria has posed a momentous health and economic burden to the Sub-Saharan African region. The Sub-Saharan African region accounts for more than 90% of global malaria-related mortality and morbidity. Pregnant women and children under 5 years old are the most vulnerable. Mosquitoes transmit the plasmodium which is the parasite responsible for malaria. The climatic conditions, poverty, and poor healthcare system of the Sub-Saharan African region are some factors fueling this menace. There have been concerted efforts to annihilate malaria but the scuffle has been a tedious one. Malarial eradication campaigns have been focused on mosquito control through the use of insecticide-treated bed nets, use of indoor insecticide sprays, and use of larvicides. The use of artemisinin in combination with other drugs has been effective to some extent. Despite the aforementioned strategies, the pervasiveness of malaria infection in the Sub-Saharan African region is worrisome. Thus, strengthening the already existing control measures, finding novel measures through intensive research, and embracing malaria vaccination could help accelerate the overcoming of this scuffle. In this review, we utilized relevant published data from various databases to reexamine the factors fueling malaria pervasiveness in this region and spelled out point-by-point intervention protocols to end malaria scuffle. Export