Scientific African最新文献

{"title":"Assessing the influence of smart grids policy and regulatory framework on electricity revenue generation: The case of South Africa","authors":"Oladimeji Joseph Ayamolowo,&nbsp;K. Kusakana","doi":"10.1016/j.sciaf.2026.e03264","DOIUrl":"10.1016/j.sciaf.2026.e03264","url":null,"abstract":"<div><div>As the world transitions toward a low-carbon economy using digital technologies. Smart grid technologies have been deployed in countries around the world by integrating renewable energy, digital monitoring, and intelligent control systems in a bid to meet the net-zero carbon emission goal while enhancing operational efficiency and revenue collection. This study gives a comprehensive review of the strides made by the South Africa energy sector towards the realization of a smart energy sector. It further investigates the influence of smart grid (SG) policies and regulatory frameworks on electricity revenue generation in South Africa. The research identified Strategic National Smart Grid Vision (2024) and the South African Smart Grids Initiative (SASGI) as central programs by the South African National Energy Development Institute which drives this smart grid transformation. Key research findings reveal that policy alignment and regulatory reforms have improved billing accuracy, reduced non-technical losses, and increased municipal revenues through smart metering and advanced monitoring systems. However, challenges persist in investment, infrastructure modernization, and consumer participation. The study concludes that a robust, well-coordinated regulatory environment and sustained investment are essential to achieving South Africa’s 2030 smart grid targets and fostering a resilient, intelligent energy future.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03264"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147395289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of climate change on the dynamics of small Sahelian water bodies over the period 1972-2020: a case study in the Logone-Cameroon floodplain (Lake Chad basin)","authors":"Solange Léonie Piih ,&nbsp;Guillaume Ewodo Mboudou ,&nbsp;André Firmin Bon ,&nbsp;Raoul Wappouo","doi":"10.1016/j.sciaf.2026.e03270","DOIUrl":"10.1016/j.sciaf.2026.e03270","url":null,"abstract":"<div><div>Studies conducted in recent years in the Lake Chad basin indicate a considerable decrease in the lake's surface area, attributed to rainfall deficits observed across Africa for more than 25 years. However, the dynamics of small water bodies remain poorly understood in other parts of the Chad Basin, where ponds play an important role in socio-economic development. The objective of this study was to characterize the spatio-temporal dynamics (1972–2020) of small water bodies in the Cameroonian part of the Lake Chad basin. The work consisted of assessing meteorological drought and processing and supervised classification of 42 satellite imagery coupled with field data. Standardized Precipitation Index (SPI) values ranged from 2.154 to -2.509, illustrating the uniformity of climatic conditions and a rainfall profile with alternating normal (1972–1979), dry (1980–1997), and wet (1998–2020) periods. These climatic conditions lead to contrasting patterns of flooding and drought during different seasons, contributing to distinct dynamics in water surface areas extracted with an overall accuracy of 98.77 % and a Kappa coefficient of 0.97 %. Changes in water surface areas between wet and dry periods indicated significant dynamics with a high risk of flooding and very high vulnerability to drought. Correlation coefficients illustrate the relationship between short-term drought (SPI3) and surface water resources. Wet conditions (&gt; 0.3 km²) control water availability in the dry season, but its sustainability depends on the intensity of external inflows and water pumping. Some ponds showed similar average interannual hydrological conditions with corresponding average climatic conditions. Diffuse behaviors indicate complex dynamics that limit water availability in some areas, sometimes leading to local disturbances. These results improve our understanding of how the Sahelian plains function and can provide guidance on post-flood water use in order to ensure water availability, protect communities, and preserve socio-ecosystems in the face of contemporaneous challenges that are sometimes unavoidable.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03270"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147395302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the apoptosis-inducing potential of Syzygium cimini leaves in cancer treatment; LC-ESI-MS/MS analysis, biological assessments, and computational studies","authors":"Ahmed A. Al-Karmalawy ,&nbsp;Mohamed E. Eissa ,&nbsp;Rehab F. Taher ,&nbsp;Tarek A. Yousef ,&nbsp;Arwa Omar Al Khatib ,&nbsp;Marwa Sharaky ,&nbsp;Radwan Alnajjar ,&nbsp;Haidy A. Abbas","doi":"10.1016/j.sciaf.2025.e03108","DOIUrl":"10.1016/j.sciaf.2025.e03108","url":null,"abstract":"<div><div>This study provides a novel, integrated phytochemical and biological profiling of <em>S. cumini</em> leaves, differentiating it through its computational and experimental focus on the caspase-mediated apoptotic pathway. Herein, sixty-nine (69) compounds were tentatively identified in the methanol extract of <em>Syzygium cumini</em> leaves, with 45 of these compounds found only in the hexane extract. The IC_50s of the methanol extract of <em>Syzygium cumini</em> leaves were recorded towards eight diverse cancer cell lines. The methanol extract showed very strong anticancer activities against MDA-MB-468, HEPG2, and H1299 cancer cells with IC₅₀ values of 13.16, 10.60, and 20.55 µg/mL, respectively. Furthermore, the methanol extract of <em>Syzygium cumini</em> leaves was further examined for its apoptotic potential as a proposed mechanism for its anticancer activity. Interestingly, the expression of the proapoptotic markers (Caspases 3, 6, and 7, and BAX) was upregulated with a fold change of 1.29, 2.02, 1.95, and 3.52, respectively. On the other hand, the expression of anti-apoptotic proteins (MMP2, MMP9, and Bcl-2) was dramatically decreased by 1.78, 1.84, and 2.07-fold change, respectively. Additionally, a molecular docking study against Caspase 6 clarified that kaempferol malonyl-hexoside, kaempferol-<em>O</em>-(<em>p</em>-coumaroyl)-hexoside, and quercetin-<em>O</em>-hexoside-pentoside showed superior docking scores compared to the Co-crystal inhibitor. Moreover, a molecular dynamics simulation for 500 ns was implemented to validate the docking results and confirm the stability of these compounds within the active site of the Caspase 6 enzyme. Additionally, the MM-GBSA calculations and ADME pharmacokinetic properties were evaluated.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03108"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of aquaculture methods, socio-economic benefits, and challenges faced by small-scale fish farmers in Chiredzi Rural District, Zimbabwe","authors":"Rodney T Muringai,&nbsp;Walter Musakwa","doi":"10.1016/j.sciaf.2025.e03128","DOIUrl":"10.1016/j.sciaf.2025.e03128","url":null,"abstract":"<div><div>Aquaculture plays a pivotal role in enhancing food security and socioeconomic development, particularly in rural areas. In the Chiredzi Rural District, aquaculture is expanding rapidly to improve food and nutrition security, while enhancing livelihoods and climate resilience. However, a significant knowledge gap exists regarding aquaculture methods, socio-economic benefits, and challenges faced by small-scale fish farmers in this area. Therefore, this study aimed to analyse the methods used by fish farmers, assess the socio-economic benefits, and identify the challenges they face in the Chiredzi Rural District of Zimbabwe. Data were collected using a mixed-methods approach. A multistage sampling technique was used to select the target wards and the farmers. A semi-structured survey questionnaire was administered to 120 fish farmers in Wards 9 (Twananani), 10 (Batanai) and 11 (Chikombedzi). The findings show that 85 % of farmers use earthen pond systems and mainly cultivate Nile Tilapia. Aquaculture is not profitable in the Chiredzi Rural District, but it contributes to food and nutritional security. The main challenges for fish farmers include adverse weather, disease, and limited technical assistance. To enhance the sustainability and profitability of small-scale aquaculture in Chiredzi Rural District, it is recommended that local government and development partners invest in targeted technical support and climate-resilient infrastructure for fish farmers.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03128"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145738027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integration of subsurface and outcrop data to evaluate the mineralogy, geochemistry, and hydrocarbon potentiality of Duwi black shale Formation at Kharga and Dakhla depressions, Western Desert, Egypt","authors":"Samar R. Soliman ,&nbsp;Yasser F. Salama ,&nbsp;Ibrahim M. Abd ElGaied ,&nbsp;Mohamed I. El-Sayed ,&nbsp;Gebely A Abu El-Kheir ,&nbsp;Zakaria M. Abd-Allah","doi":"10.1016/j.sciaf.2026.e03239","DOIUrl":"10.1016/j.sciaf.2026.e03239","url":null,"abstract":"<div><div>The black shale successions in Egypt remain insufficiently investigated, particularly with respect to their geochemical and mineralogical properties. Accordingly, this study presents a comprehensive evaluation of the Cretaceous Duwi Formation in the Kharga and Dakhla depressions of Egypt’s Western Desert through an integrated geological, mineralogical, and geochemical approach. This work is based on several geochemical analyses, such as XRD, XRF, total (sulfur, organic carbon, and carbon), Rock Eval Pyrolysis (RE-P), and Pyrolysis Gas Chromatography that were undertaken on the collected black shale samples. Mineralogical results confirm that smectite and kaolinite are the primary clay components in Mut-Manflout. A strong correlation between major oxides and common trace elements reveals a detrital provenance; by contrast, the elevated chemical index of alteration reflects an intensive degree of weathering within outcrop samples. Geochemical outcomes reveal that the core and outcrop samples remain thermally immature, with TOC fluctuating between 0.19 and 1.59 wt.%, a limit of poor potential within outcrop samples, whereas it ranges from 0.27 to 3.57 wt.%, a limit of excellent potential within core samples. The studied core samples are classified as Type I–II to Type II–III kerogen, representing the reliable limit of the oil-gas-prone area, while the outcrop samples are classified as Type III–IV kerogen, indicating a gas-prone limit. A notable association between TOC level and S₁+S₂ value indicates good generation potential for primary core shale samples; however, reflects a poor category for the outcrop shale samples at the selected sections. Collectively, the findings highlight the Duwi Formation black shales as an underexplored unconventional resource with variable hydrocarbon potential across the Kharga and Dakhla depressions.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03239"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatiotemporal variability and trends in rainfall and temperature in the central highlands of Ethiopia","authors":"Marshet Tefera ,&nbsp;Engdawork Assefa ,&nbsp;Shiferaw Muleta","doi":"10.1016/j.sciaf.2026.e03198","DOIUrl":"10.1016/j.sciaf.2026.e03198","url":null,"abstract":"<div><div>This study investigates the spatiotemporal variability and trends of rainfall and temperature in the Ejerie district, Ethiopia, focusing on the Dega and Weyina Dega agroecological zones. Gridded monthly rainfall data (1990–2020) and temperature records (1990–2018) from the Ethiopian Meteorology Institute were analyzed at a 4 × 4 km resolution. Variability was assessed using mean, standard deviation, coefficient of variation (CV), precipitation concentration index (PCI), and standardized rainfall anomaly (SRA). Trend analysis was conducted using the Mann–Kendall test (MK test) and innovative trend analysis (ITA). Results showed that Dega receives 1245 mm of annual rainfall, while Weyina Dega receives 907.8 mm, with both regions exhibiting low rainfall variability. Rainfall is concentrated in the summer season, followed by Belg and Bega, with notable monthly variability in November and December. The PCI analysis indicated irregular rainfall distributions, with Dega showing 87.09% irregular and 9.68% strongly irregular distributions, while Weyina Dega showed 83.87% irregular and 3.23% strongly irregular distributions. SRA analysis revealed that 83.27% of Dega and 84.48% of Weyina Dega did not experience drought, with minor drought occurrences observed in both regions. Temperature analysis showed significant seasonal differences, with Dega experiencing cooler temperatures than Weyina Dega, which has a warmer climate. Both the MK test and ITA methods yielded consistent temperature trends, with the exception of minor discrepancies in Bega season temperatures. These findings emphasize the importance of localized climate studies to inform area-specific adaptation strategies for agriculture and water resource management in the region and climate resilient livelihood.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03198"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative evaluation of composting and solarization techniques for mitigating antibiotic residues, and resistance genes in poultry manure","authors":"Paul Appiah Sekyere ,&nbsp;David Azanu ,&nbsp;Osei Akoto","doi":"10.1016/j.sciaf.2026.e03228","DOIUrl":"10.1016/j.sciaf.2026.e03228","url":null,"abstract":"<div><div>The improper management of poultry waste poses a growing environmental and public health threat due to accumulation of antibiotic residues, pathogenic microorganisms, and antimicrobial resistance genes (ARGs). This study investigated the effectiveness of composting, open solarization, and closed solarization in transforming poultry manure into safer, nutrient-rich material for agricultural use. Poultry waste mixed with sawdust (2:1 w/w) was treated over 60 days, with weekly monitoring of physicochemical properties, microbial load, and concentrations of tetracycline, sulfamethoxazole, ampicillin, and neomycin sulphate. Composting achieved complete degradation (100%) of all antibiotics within 50 days. For closed solarisation, ampicillin was completely removed within 60 days, while the remaining antibiotics showed varying removal efficiencies. Antibiotic removal efficiencies for open solarization ranged from 93% to 97% within 60 days. Microbial loads declined significantly under composting and closed solarization, with composting reducing counts of <em>Escherichia coli</em> isolates from 1.15 × 10¹¹ CFU/mL to 9.29 × 10¹⁰ CFU/mL from untreated and early-stage compost samples. Antibiotic sensitivity tests revealed a reduction in ticarcillin-resistant <em>E. coli</em> from 50% to 17% post-treatment, and no new resistance was observed for amikacin, meropenem, and norfloxacin in composted samples. All treatments improved nutrient content, particularly potassium, which rose from 1.52% to 6.03% under composting. Statistical correlations show temperature and moisture significantly influenced antibiotic degradation and microbial reduction (<em>p</em> &lt; 0.05). Closed solarization maintained better thermal and moisture conditions than open solarization, enhancing treatment efficacy. These results confirm composting and closed solarization as robust, climate-sensitive strategies for antibiotic residue mitigation, microbial safety, and sustainable nutrient recovery in poultry waste management.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03228"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine Learning– driven discovery and optimization of PI3Kδ inhibitors for diffuse large B-cell lymphoma","authors":"Josiah Joseph Isah ,&nbsp;Adamu Uzairu ,&nbsp;Sani Uba ,&nbsp;Muhammad Tukur Ibrahim","doi":"10.1016/j.sciaf.2026.e03206","DOIUrl":"10.1016/j.sciaf.2026.e03206","url":null,"abstract":"<div><div>Diffuse large B-cell lymphoma (DLBCL) remains difficult to treat, as current PI3Kδ inhibitors are limited by toxicity and poor metabolic stability. To address these challenges, we applied a machine learning (ML)–guided design framework integrating predictive quantitative structure–activity relationship (QSAR) modelling, absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling, molecular docking, and molecular dynamics simulations. A curated dataset of 3268 compounds was reduced to 9 descriptors, supporting a robust Random Forest model that achieved strong predictive performance on an external test set (R² ≈ 0.63; concordance correlation coefficient (CCC) ≈ 0.76), while maintaining high training set fit (R² = 0.94). This indicates good generalization to unseen compounds. Scaffold prioritization nominated Compound 9, which showed strong docking affinity (–9.5 kcal/mol) and favourable pharmacokinetic predictions. Guided optimization produced analogues 9a–9c, of which 9b demonstrated superior absorption (96.6%), reduced CNS penetration, and stable hydrogen bonding with VAL828 in 100-ns molecular dynamics (MD) simulations (root-mean-square deviation [RMSD] ∼1.2–1.8 Å). Molecular mechanics–generalized Born surface area (MM-GBSA) analysis confirmed favourable binding free energy (–77.6 kcal/mol), with 9b achieving enhanced stability through balanced energetic contributions. Collectively, these results highlight Compound 9b as a computationally prioritized lead for further experimental evaluation and illustrate the power of machine learning–driven, simulation-validated pipelines in accelerating kinase inhibitor discovery for aggressive lymphomas. Experimental validation is needed to confirm these predictions.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03206"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Clean coal technologies as transitional buffers in South Africa’s just energy transition: Safeguarding livelihood amid decarbonisation","authors":"Chandima Gomes","doi":"10.1016/j.sciaf.2026.e03210","DOIUrl":"10.1016/j.sciaf.2026.e03210","url":null,"abstract":"<div><div>South Africa’s heavy dependence on coal, which supplies more than 85% of electricity generation and sustains over 90,000 direct mining jobs, places the country at the centre of the global challenge of reconciling decarbonisation with socioeconomic stability. This paper critically examines the role of Clean Coal Technologies (CCTs) as transitional buffers within South Africa’s Just Energy Transition (JET) framework. Using comparative case studies from China, the United States, India, and Australia, and integrating techno-economic indicators, lifecycle emissions, and employment metrics, the analysis evaluates the extent to which CCTs can moderate job losses while reducing carbon intensity. The technologies assessed include amine-based carbon capture (efficiency loss of approximately 9.5 percentage points and costs around USD 61/tCO₂), calcium looping (efficiency penalty of about 6.7–7.9%), and coal-to-hydrogen hybrid systems achieving up to 90% CO₂ removal under specific configurations. The results indicate that although CCTs can deliver short-term emissions reductions and employment continuity, their contribution is constrained by high retrofit costs (USD 500–1,200/kW), partial decarbonisation, and limited scalability. Renewable energy pathways, by comparison, offer higher employment multipliers, lower levelised costs of electricity, and substantial environmental and health co-benefits, but require extensive reskilling and institutional reform. The study concludes that CCTs may serve a strictly time-bound strategic role in coal-dependent regions such as Mpumalanga and Limpopo, provided they are embedded within explicit exit strategies and complemented by investments in workforce transition, decentralised renewables, and economic diversification.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03210"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of novel molecular inhibitors for Monkeypox virus with a fragment-based drug design approach","authors":"Amine Ballari ,&nbsp;Rachid Haloui ,&nbsp;Khadija Khaddam Allah ,&nbsp;Kaouakeb El Khattabi ,&nbsp;Abdelmoula El Abbouchi ,&nbsp;Samir Chtita ,&nbsp;Souad El khattabi","doi":"10.1016/j.sciaf.2026.e03223","DOIUrl":"10.1016/j.sciaf.2026.e03223","url":null,"abstract":"<div><div>In August 2024, the world health organization declared Monkeypox virus (MPXV) a public health emergency of international interest due to a significant increase in reported cases and the number of deaths. The MPXV is a transmissible disease spreading from animals to people via scratches, bites, or as food, then people spread it to other people by close contact including sexual activities, massages, kissing, day-to-day household contact, and caring for people with MPXV. This work aims to find novel MPXV receptor inhibitors with an application of fragment-based drug design strategy. A screening of &gt;269,000 fragments from various online data bases has been conducted to determine their affinity for binding MPXV. Employing the 2022 version of Schrödinger software, a total number of 1600 fragments with the highest docking scores have been submitted to a fragment linking to generate 100 new molecules. The MPXV binding affinity and ADMET features of the top10 docking score ligands were then examined in more comprehensive detail. Lastly, the appropriate ligands were chosen for a molecular dynamics study in order to evaluate the stability of the ligand-receptor complex in the best three molecules. The discovered ligands might be investigated further in the field of Monkeypox inhibitor drug development.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"31 ","pages":"Article e03223"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}