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Optimal sizing of FACTS controller through hybrid metaheuristic algorithm for static security enhancement in transmission power systems
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2025-01-09 DOI: 10.1016/j.sciaf.2025.e02543
Tayo Uthman Badrudeen , Funso K. Ariyo , Nnamdi Nwulu
This study employs FACTS controller to address the reactive power flow problems and ensures adequate congestion management in the power grid. This is with a view to reducing total transmission power loss, enhancing voltage profile and maximizing the reactive power loadability. The optimal locations of the FACTS device were obtained through the maximum reactive power loadability via the analytical approach- new voltage stability pointer (NVSP). The sizing of the FACTS controller was optimized by leveraging on the combined strength of Firefly Algorithm (FA) and Dingo Optimization Algorithm (DOA). The effectiveness of the proposed model was validated with IEEE 30-bus and IEEE 57-bus test systems in MATLAB environment. The optimized NVSP results predicted three locations for possible placement of FACTS devices. Thereafter, the search agents of DOA-FA were reduced to three - αth, ith, and nth - based on their fitness factor for each optimized NVSP location. The global best search agent and optimized NVSP location for IEEE 30-bus and IEEE 57-bus test systems were identified. The corresponding total active power losses reductions of the IEEE 30- bus and IEEE 57-bus systems after the FACTS placement stand at 14.18 % and 19.95 %, respectively, under steady-state operation.
{"title":"Optimal sizing of FACTS controller through hybrid metaheuristic algorithm for static security enhancement in transmission power systems","authors":"Tayo Uthman Badrudeen ,&nbsp;Funso K. Ariyo ,&nbsp;Nnamdi Nwulu","doi":"10.1016/j.sciaf.2025.e02543","DOIUrl":"10.1016/j.sciaf.2025.e02543","url":null,"abstract":"<div><div>This study employs FACTS controller to address the reactive power flow problems and ensures adequate congestion management in the power grid. This is with a view to reducing total transmission power loss, enhancing voltage profile and maximizing the reactive power loadability. The optimal locations of the FACTS device were obtained through the maximum reactive power loadability via the analytical approach- new voltage stability pointer (NVSP). The sizing of the FACTS controller was optimized by leveraging on the combined strength of Firefly Algorithm (FA) and Dingo Optimization Algorithm (DOA). The effectiveness of the proposed model was validated with IEEE 30-bus and IEEE 57-bus test systems in MATLAB environment. The optimized NVSP results predicted three locations for possible placement of FACTS devices. Thereafter, the search agents of DOA-FA were reduced to three - α<sup>th</sup>, i<sup>th</sup>, and n<sup>th</sup> - based on their fitness factor for each optimized NVSP location. The global best search agent and optimized NVSP location for IEEE 30-bus and IEEE 57-bus test systems were identified. The corresponding total active power losses reductions of the IEEE 30- bus and IEEE 57-bus systems after the FACTS placement stand at 14.18 % and 19.95 %, respectively, under steady-state operation.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02543"},"PeriodicalIF":2.7,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessing the environmental and socio-economic impacts of small-scale mining activities in the Atiwa East District of Ghana
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2025-01-09 DOI: 10.1016/j.sciaf.2025.e02542
Samuel Kofi Mensah , Emmanuel Kwesi Nyantakyi , Gifty Serwaa Mensah , Ebenezer K. Siabi , Nana Osei Bonsu Ackerson , Prince Antwi-Agyei , Peter Donkor , Sarah Elikplim Siabi , Thomas Bandoh , Prosper Achaw Owusu , Christopher Vuu
Small-scale mining (SSM), encompassing the exploration, extraction, processing, and closure stages, significantly degrades the environment and poses risks to human health. This study aimed to evaluate the environmental and socio-economic impacts of SSM activities in the Atiwa East District of Ghana through three key objectives: analyzing mining methods, assessing waste generation and management practices, and examining environmental and socio-economic consequences. A total of 210 respondents were selected using random and purposive sampling techniques. The findings revealed that most miners acquired their lands through purchases from family heads or private individuals. Mining activities predominantly occurred in forested areas, involving alluvial/surface and underground gold mining techniques. The primary waste products identified were overburden, gravel, and wastewater. Across six Small-scale mining sites, the study documented 50 overburden heaps with a combined volume of 610,933.22 cubic feet and 49 gravel heaps totaling 75,784.43 cubic feet. The environmental impacts of SSM were significant, including the destruction of crops, soil infertility, and widespread pollution, such as contamination of the Birim River, with pollution levels exceeding WHO guidelines. These environmental challenges have led to socio-economic issues, such as unemployment, rising living costs, and increased land pressure. Additionally, social problems, including substance abuse, teenage pregnancies, and disruptions to education, were observed. This study highlights the severe environmental and societal consequences of small-scale mining and reiterates the need for sustainable practices aligned with Sustainable Development Goals (SDGs) 1 (No Poverty), 2 (Zero Hunger), and 6 (Clean Water and Sanitation).
{"title":"Assessing the environmental and socio-economic impacts of small-scale mining activities in the Atiwa East District of Ghana","authors":"Samuel Kofi Mensah ,&nbsp;Emmanuel Kwesi Nyantakyi ,&nbsp;Gifty Serwaa Mensah ,&nbsp;Ebenezer K. Siabi ,&nbsp;Nana Osei Bonsu Ackerson ,&nbsp;Prince Antwi-Agyei ,&nbsp;Peter Donkor ,&nbsp;Sarah Elikplim Siabi ,&nbsp;Thomas Bandoh ,&nbsp;Prosper Achaw Owusu ,&nbsp;Christopher Vuu","doi":"10.1016/j.sciaf.2025.e02542","DOIUrl":"10.1016/j.sciaf.2025.e02542","url":null,"abstract":"<div><div>Small-scale mining (SSM), encompassing the exploration, extraction, processing, and closure stages, significantly degrades the environment and poses risks to human health. This study aimed to evaluate the environmental and socio-economic impacts of SSM activities in the Atiwa East District of Ghana through three key objectives: analyzing mining methods, assessing waste generation and management practices, and examining environmental and socio-economic consequences. A total of 210 respondents were selected using random and purposive sampling techniques. The findings revealed that most miners acquired their lands through purchases from family heads or private individuals. Mining activities predominantly occurred in forested areas, involving alluvial/surface and underground gold mining techniques. The primary waste products identified were overburden, gravel, and wastewater. Across six Small-scale mining sites, the study documented 50 overburden heaps with a combined volume of 610,933.22 cubic feet and 49 gravel heaps totaling 75,784.43 cubic feet. The environmental impacts of SSM were significant, including the destruction of crops, soil infertility, and widespread pollution, such as contamination of the Birim River, with pollution levels exceeding WHO guidelines. These environmental challenges have led to socio-economic issues, such as unemployment, rising living costs, and increased land pressure. Additionally, social problems, including substance abuse, teenage pregnancies, and disruptions to education, were observed. This study highlights the severe environmental and societal consequences of small-scale mining and reiterates the need for sustainable practices aligned with Sustainable Development Goals (SDGs) 1 (No Poverty), 2 (Zero Hunger), and 6 (Clean Water and Sanitation).</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02542"},"PeriodicalIF":2.7,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessment of the impact of benzene, toluene, ethylbenzene, and xylene (BTEX) on soil microbial population in selected areas of Port Harcourt City, Nigeria
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2025-01-06 DOI: 10.1016/j.sciaf.2024.e02525
Paul Muyoma Wanjala , Boadu Kwasi Opoku , Etela Ibisime , Eliud N Wafula
Human activities are on the rise in these areas and consequently, the discharge of BTEX to the environment is on the rise. Benzene, toluene, ethylbenzene, and xylenes (BTEX), are known to cause cancer and mutagenesis. These elements are common in soil, water, and air samples from the environment, which raises the possibility of human exposure. The purpose of this study was to determine the concentrations of BTEX (benzene, toluene, ethylbenzene, and o-xylene) in soils, to determine the effects of BTEX concentrations on the population of fungi and bacteria in the soil, and to investigate the possible sources and spatial distribution of BTEX in the selected areas. The concentrations of BTEX were measured using a Gas Chromatograph (FID, ECD) in 9 contaminated and 3 control sites over 3 months. The spatial distribution of BTEX revealed that the highest concentrations were in the agricultural area (2.49±0.94 ppm) followed by industrial area (2.14±1.02 ppm) and the lowest in an urban area (1.32±0.44 ppm). BTEX assessment showed that the benzene concentration in all contaminated areas was above the recommended US EPA standard of 0.005 ppm (5 µg/kg). In addition, the mean concentrations of ethylbenzene were above the recommended U.S. EPA limit of 0.370 ppm in three areas; agricultural (0.76±0.61 ppm), industrial (0.89±0.68 ppm) and urban control (0.89±0.31 ppm). There was a significant difference in concentration of o-xylene between the study samples and control samples F (11, 24) = 5.374, P < 0.000. Pearson correlation showed a significant positive correlation between BTEX and total fungi (TF), r = 0.351. Pearson correlation also showed that o-xylene was significantly positively correlated with total fungi (TF), r = 0.331. The result showed a significant threat of benzene and ethylbenzene to soil health. Increased and regular monitoring is thus recommended to manage the increased concentrations of BTEX in future and reduce the adverse impacts of its effluence on soils and human health.
{"title":"Assessment of the impact of benzene, toluene, ethylbenzene, and xylene (BTEX) on soil microbial population in selected areas of Port Harcourt City, Nigeria","authors":"Paul Muyoma Wanjala ,&nbsp;Boadu Kwasi Opoku ,&nbsp;Etela Ibisime ,&nbsp;Eliud N Wafula","doi":"10.1016/j.sciaf.2024.e02525","DOIUrl":"10.1016/j.sciaf.2024.e02525","url":null,"abstract":"<div><div>Human activities are on the rise in these areas and consequently, the discharge of BTEX to the environment is on the rise. Benzene, toluene, ethylbenzene, and xylenes (BTEX), are known to cause cancer and mutagenesis. These elements are common in soil, water, and air samples from the environment, which raises the possibility of human exposure. The purpose of this study was to determine the concentrations of BTEX (benzene, toluene, ethylbenzene, and o-xylene) in soils, to determine the effects of BTEX concentrations on the population of fungi and bacteria in the soil, and to investigate the possible sources and spatial distribution of BTEX in the selected areas. The concentrations of BTEX were measured using a Gas Chromatograph (FID, ECD) in 9 contaminated and 3 control sites over 3 months. The spatial distribution of BTEX revealed that the highest concentrations were in the agricultural area (2.49±0.94 ppm) followed by industrial area (2.14±1.02 ppm) and the lowest in an urban area (1.32±0.44 ppm). BTEX assessment showed that the benzene concentration in all contaminated areas was above the recommended US EPA standard of 0.005 ppm (5 µg/kg). In addition, the mean concentrations of ethylbenzene were above the recommended U.S. EPA limit of 0.370 ppm in three areas; agricultural (0.76±0.61 ppm), industrial (0.89±0.68 ppm) and urban control (0.89±0.31 ppm). There was a significant difference in concentration of o-xylene between the study samples and control samples F (11, 24) = 5.374, <em>P</em> &lt; 0.000. Pearson correlation showed a significant positive correlation between BTEX and total fungi (TF), <em>r</em> = 0.351. Pearson correlation also showed that o-xylene was significantly positively correlated with total fungi (TF), <em>r</em> = 0.331. The result showed a significant threat of benzene and ethylbenzene to soil health. Increased and regular monitoring is thus recommended to manage the increased concentrations of BTEX in future and reduce the adverse impacts of its effluence on soils and human health.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02525"},"PeriodicalIF":2.7,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The nutritional nexus: Modeling the impact of malnutrition on TB transmission
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2025-01-06 DOI: 10.1016/j.sciaf.2024.e02516
Yustina Amon Liana , Jufren Zakayo Ndendya , Nyimvua Shaban
Tuberculosis (TB) remains a significant problem in many parts of the world, particularly in nations with poor and intermediate incomes. In this study, a deterministic model for tuberculosis is presented and carefully analyzed. The study takes a comprehensive approach by combining tuberculosis and malnutrition in a single mathematical model. While both issues are individually studied, their interaction within a single model is a novel aspect of this research. The population is divided into two groups: those who are well-nourished and individuals who are malnourished. This division is necessary to examine the potential impact of malnutrition on the progression of the disease. The important mathematical properties of the tuberculosis model are rigorously investigated. The basic reproduction number is computed using the next-generation matrix approach and is used to assess the model’s stability. Bifurcation analysis, conducted using the Center Manifold Theory, establishes that the model system exhibits a forward bifurcation. Numerical simulations of the model indicate that an increase in tuberculosis susceptibility due to malnutrition leads to a higher number of tuberculosis-infected individuals in the population. These results suggest that addressing nutrition issues is crucial in alleviating the spread of tuberculosis, and a balanced diet is essential in curbing the burden of the disease.
{"title":"The nutritional nexus: Modeling the impact of malnutrition on TB transmission","authors":"Yustina Amon Liana ,&nbsp;Jufren Zakayo Ndendya ,&nbsp;Nyimvua Shaban","doi":"10.1016/j.sciaf.2024.e02516","DOIUrl":"10.1016/j.sciaf.2024.e02516","url":null,"abstract":"<div><div>Tuberculosis (TB) remains a significant problem in many parts of the world, particularly in nations with poor and intermediate incomes. In this study, a deterministic model for tuberculosis is presented and carefully analyzed. The study takes a comprehensive approach by combining tuberculosis and malnutrition in a single mathematical model. While both issues are individually studied, their interaction within a single model is a novel aspect of this research. The population is divided into two groups: those who are well-nourished and individuals who are malnourished. This division is necessary to examine the potential impact of malnutrition on the progression of the disease. The important mathematical properties of the tuberculosis model are rigorously investigated. The basic reproduction number is computed using the next-generation matrix approach and is used to assess the model’s stability. Bifurcation analysis, conducted using the Center Manifold Theory, establishes that the model system exhibits a forward bifurcation. Numerical simulations of the model indicate that an increase in tuberculosis susceptibility due to malnutrition leads to a higher number of tuberculosis-infected individuals in the population. These results suggest that addressing nutrition issues is crucial in alleviating the spread of tuberculosis, and a balanced diet is essential in curbing the burden of the disease.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02516"},"PeriodicalIF":2.7,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Malaria and leptospirosis co-infection: A mathematical model analysis with optimal control and cost-effectiveness analysis
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2025-01-01 DOI: 10.1016/j.sciaf.2024.e02517
Habtamu Ayalew Engida, Demeke Fisseha
Malaria and leptospirosis are emerging vector-borne diseases that pose significant global health problems in tropical and subtropical regions. This study aimed to develop and analyze a mathematical model for the transmission dynamics of malaria-leptospirosis co-infection with optimal control measures. The model’s dynamics are examined through its two sub-models: one for malaria alone and the other for leptospirosis alone. We apply a next-generation matrix approach to derive the basic reproduction numbers for the sub-models. By using the reproduction number, we demonstrate the local and global asymptotic stability of both disease-free and endemic equilibria in these sub-models. We perform numerical experiments to validate the theoretical outcomes of the full co-infection model. The graphical results show that malaria-leptospirosis co-infection will be eradicated from the population through time if R0ml<1. Conversely, if R0ml>1, the co-infection will persist in the population. Furthermore, we investigate an optimal control model to demonstrate the impact of various time-dependent controls in reducing the spread of both diseases and their co-infection. We use the forward–backward sweep iterative method to perform numerical simulations of the optimal control problem. Our findings of the optimal control problem imply that strategy D, which incorporates all optimal controls, namely malaria prevention ω1(t), leptospirosis prevention ω2(t), insecticide control measure for malaria ω3(t), control sanitation rate of the environment ω4(t) is the most effective in minimizing our objective function. We also conduct a cost-effectiveness analysis to identify the predominant strategy in terms of cost among the optimal strategies.
{"title":"Malaria and leptospirosis co-infection: A mathematical model analysis with optimal control and cost-effectiveness analysis","authors":"Habtamu Ayalew Engida,&nbsp;Demeke Fisseha","doi":"10.1016/j.sciaf.2024.e02517","DOIUrl":"10.1016/j.sciaf.2024.e02517","url":null,"abstract":"<div><div>Malaria and leptospirosis are emerging vector-borne diseases that pose significant global health problems in tropical and subtropical regions. This study aimed to develop and analyze a mathematical model for the transmission dynamics of malaria-leptospirosis co-infection with optimal control measures. The model’s dynamics are examined through its two sub-models: one for malaria alone and the other for leptospirosis alone. We apply a next-generation matrix approach to derive the basic reproduction numbers for the sub-models. By using the reproduction number, we demonstrate the local and global asymptotic stability of both disease-free and endemic equilibria in these sub-models. We perform numerical experiments to validate the theoretical outcomes of the full co-infection model. The graphical results show that malaria-leptospirosis co-infection will be eradicated from the population through time if <span><math><mrow><msub><mrow><mi>R</mi></mrow><mrow><mn>0</mn><mi>m</mi><mi>l</mi></mrow></msub><mo>&lt;</mo><mn>1</mn></mrow></math></span>. Conversely, if <span><math><mrow><msub><mrow><mi>R</mi></mrow><mrow><mn>0</mn><mi>m</mi><mi>l</mi></mrow></msub><mo>&gt;</mo><mn>1</mn></mrow></math></span>, the co-infection will persist in the population. Furthermore, we investigate an optimal control model to demonstrate the impact of various time-dependent controls in reducing the spread of both diseases and their co-infection. We use the forward–backward sweep iterative method to perform numerical simulations of the optimal control problem. Our findings of the optimal control problem imply that strategy <span><math><mi>D</mi></math></span>, which incorporates all optimal controls, namely malaria prevention <span><math><mrow><msub><mrow><mi>ω</mi></mrow><mrow><mn>1</mn></mrow></msub><mrow><mo>(</mo><mi>t</mi><mo>)</mo></mrow></mrow></math></span>, leptospirosis prevention <span><math><mrow><msub><mrow><mi>ω</mi></mrow><mrow><mn>2</mn></mrow></msub><mrow><mo>(</mo><mi>t</mi><mo>)</mo></mrow></mrow></math></span>, insecticide control measure for malaria <span><math><mrow><msub><mrow><mi>ω</mi></mrow><mrow><mn>3</mn></mrow></msub><mrow><mo>(</mo><mi>t</mi><mo>)</mo></mrow></mrow></math></span>, control sanitation rate of the environment <span><math><mrow><msub><mrow><mi>ω</mi></mrow><mrow><mn>4</mn></mrow></msub><mrow><mo>(</mo><mi>t</mi><mo>)</mo></mrow></mrow></math></span> is the most effective in minimizing our objective function. We also conduct a cost-effectiveness analysis to identify the predominant strategy in terms of cost among the optimal strategies.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02517"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, computational studies and In Silico approaches of novel organophosphorus derivatives as anti-Alzheimer Agents
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-12-29 DOI: 10.1016/j.sciaf.2024.e02524
Maha Ameur , Rania Omrani , Sonia Taktouk , Anis Raddaoui , Ahmed Ridha El Ouederni , Rafik Gatri
A novel established of compounds as 1,2-oxaphosphol-3-ene 3 and tetraethyl 4-nitroalk-1-ene-2,3-diyldiphosphonate 4a-e were synthesized through the coupling reaction of phosphonoallyl bromide E-2 with triethyl ammonium formate (TEAF) and nitroalkane salts under basic conditions. The characterization of all compounds was skilled by NMR Spectroscopy and HRMS. Theoretical study of the components was studied using DFT calculations at B3LYP/6–311+G(d,p) levels. The Molecular electrostatic potential study revealed possible nucleophilic and electrophilic attack areas inside the phosphorus compounds. The calculation of energy gap was used to study the probability of charge transfer in the products. The biological activity of all molecules 3 and 4a-e was evaluated and indicated that diethyl (2‑hydroxy-2-oxido-2,5-dihydro-1,2-oxaphosphol-4-yl) phosphonate 3 as an antibacterial activity compared to the other molecules. Molecular docking was conducted to explore the interaction modes between the oxaphosphol-3-ene 3 and nitroalkene derivatives 4a-e with various proteins. The obtained results suggested the minimum binding affinity between the ligands and the target macromolecules, indicating their potential as membrane-permeable inhibitors.
{"title":"Synthesis, computational studies and In Silico approaches of novel organophosphorus derivatives as anti-Alzheimer Agents","authors":"Maha Ameur ,&nbsp;Rania Omrani ,&nbsp;Sonia Taktouk ,&nbsp;Anis Raddaoui ,&nbsp;Ahmed Ridha El Ouederni ,&nbsp;Rafik Gatri","doi":"10.1016/j.sciaf.2024.e02524","DOIUrl":"10.1016/j.sciaf.2024.e02524","url":null,"abstract":"<div><div>A novel established of compounds as 1,2-oxaphosphol-3-ene <strong>3</strong> and tetraethyl 4-nitroalk-1-ene-2,3-diyldiphosphonate <strong>4a-e</strong> were synthesized through the coupling reaction of phosphonoallyl bromide <em>E</em>-2 with triethyl ammonium formate (TEAF) and nitroalkane salts under basic conditions. The characterization of all compounds was skilled by NMR Spectroscopy and HRMS. Theoretical study of the components was studied using DFT calculations at B3LYP/6–311+G(d,p) levels. The Molecular electrostatic potential study revealed possible nucleophilic and electrophilic attack areas inside the phosphorus compounds. The calculation of energy gap was used to study the probability of charge transfer in the products. The biological activity of all molecules <strong>3</strong> and <strong>4a-e</strong> was evaluated and indicated that diethyl (2‑hydroxy-2-oxido-2,5-dihydro-1,2-oxaphosphol-4-yl) phosphonate <strong>3</strong> as an antibacterial activity compared to the other molecules. Molecular docking was conducted to explore the interaction modes between the oxaphosphol-3-ene <strong>3</strong> and nitroalkene derivatives <strong>4a-e</strong> with various proteins. The obtained results suggested the minimum binding affinity between the ligands and the target macromolecules, indicating their potential as membrane-permeable inhibitors.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02524"},"PeriodicalIF":2.7,"publicationDate":"2024-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design of novel BRC1A target inhibitors: Docking simulation, QSAR modeling, MD simulation and Pharmacokinetics profiling
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-12-27 DOI: 10.1016/j.sciaf.2024.e02522
Sagiru Hamza Abdullahi , Nainee Goyal , Anshuman Chandra , Zakari Ya'u Ibrahim , Fabian Audu Ugbe , Saudatu Ja'afaru Chinade
Breast cancer is the leading recurrent cancer in female, second in mortality, with 1.3 million annual cases, demanding effective interventions. In this study, novel benzoylhydrazone analogs as BRC1A target inhibitors were proposed based on the structure-based design approach. Compound 26 emerged as the template, exhibiting the highest binding affinities of -102.47 and -87.059 kcal/mol. The inhibitive activity of the molecules was predicted using a developed QSAR model, which demonstrated strong statistical performance. The model achieved an internal correlation coefficient (R²) of 0.823, an adjusted R² (R²adj) of 0.779, a cross-validation coefficient (Q²cv) of 0.508, and an external prediction correlation coefficient (R²pred) of 0.643. Seven novel compounds were designed by incorporating amide, hydroxyl, unsubstituted, and methyl-substituted amino groups into the core structure. These new derivatives exhibited better affinities, ranging from -112.148 to -124.542 kcal/mol and -87.627 to -99.128 kcal/mol, surpassing the template. Furthermore, these compounds showed enhanced activity, with pIC50 values ranging from 7.480 to 10.499, compared to the template's pIC50 of 6.138. Molecular dynamics simulations confirmed better interactions of these molecules to the BRC1A target. Pharmacological assessments suggested compliance with the drug-like filters, indicating favorable pharmacological and oral safety profiles. Overall, these compounds exhibit promising characteristics as potential BRC1A inhibitors, warranting further investigation.
{"title":"Design of novel BRC1A target inhibitors: Docking simulation, QSAR modeling, MD simulation and Pharmacokinetics profiling","authors":"Sagiru Hamza Abdullahi ,&nbsp;Nainee Goyal ,&nbsp;Anshuman Chandra ,&nbsp;Zakari Ya'u Ibrahim ,&nbsp;Fabian Audu Ugbe ,&nbsp;Saudatu Ja'afaru Chinade","doi":"10.1016/j.sciaf.2024.e02522","DOIUrl":"10.1016/j.sciaf.2024.e02522","url":null,"abstract":"<div><div>Breast cancer is the leading recurrent cancer in female, second in mortality, with 1.3 million annual cases, demanding effective interventions. In this study, novel benzoylhydrazone analogs as BRC1A target inhibitors were proposed based on the structure-based design approach. Compound 26 emerged as the template, exhibiting the highest binding affinities of -102.47 and -87.059 kcal/mol. The inhibitive activity of the molecules was predicted using a developed QSAR model, which demonstrated strong statistical performance. The model achieved an internal correlation coefficient (R²) of 0.823, an adjusted R² (R²adj) of 0.779, a cross-validation coefficient (Q²cv) of 0.508, and an external prediction correlation coefficient (R²pred) of 0.643. Seven novel compounds were designed by incorporating amide, hydroxyl, unsubstituted, and methyl-substituted amino groups into the core structure. These new derivatives exhibited better affinities, ranging from -112.148 to -124.542 kcal/mol and -87.627 to -99.128 kcal/mol, surpassing the template. Furthermore, these compounds showed enhanced activity, with pIC<sub>50</sub> values ranging from 7.480 to 10.499, compared to the template's pIC<sub>50</sub> of 6.138. Molecular dynamics simulations confirmed better interactions of these molecules to the BRC1A target. Pharmacological assessments suggested compliance with the drug-like filters, indicating favorable pharmacological and oral safety profiles. Overall, these compounds exhibit promising characteristics as potential BRC1A inhibitors, warranting further investigation.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02522"},"PeriodicalIF":2.7,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quality control in the primary processing of aromatic and medicinal plants
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-12-26 DOI: 10.1016/j.sciaf.2024.e02519
Anjoud Harmouzi , Yassine EL Ammari
Success as a company hinge on maintaining a competitive edge, which is inherently tied to acquiring high-quality products. Recognizing this, it's essential to prioritize quality from the very beginning of operations. This research introduces a comprehensive quality control plan for the reception of raw materials in the primary processing of aromatic and medicinal plants. The plan is built on robust Quality Control Procedures, including the implementation of Hazard Analysis and Critical Control Points (HACCP) plans, adherence to Good Manufacturing Practices (GMPs), and the use of high-quality raw materials and ingredients. These procedures are crucial, especially since the products are supplied to various industries such as food, cosmetics, and pharmaceuticals. Key to the success of the quality control plan are various assessment methods, including documental, physico-chemical, organoleptic, and microbiological evaluations. Despite inherent challenges, strict adherence to quality control practices is vital to ensuring the safety and integrity of raw materials, intermediate products, and finished goods in the aromatic and medicinal plant processing industries. This commitment not only ensures compliance with industry standards but also upholds the overall reputation and reliability of the products generated in these sectors.
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引用次数: 0
A mathematical programming approach for assessing the impact of climate change on Mediterranean farming systems: A Tunisian case study
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-12-26 DOI: 10.1016/j.sciaf.2024.e02528
Anouar Ben Mimoun , Houda Mazhoud , Fraj Chemak
The paper aims to assess the short-term effects of climate change on economic and social performance of selected farming systems in Tunisia. The purpose is to analyze the evolution of land use and water allocation under different climate change scenarios at regional and local levels. In order to achieve the objective, a regional mathematical programming model was developed considering 2 regions and 7 farming production systems. Results showed that farming systems are affected differently by climate change. Large farming whose profitability is confirmed at the current state, their sustainability is not strongly threatened in the case of the climate change scenario. The subsistence and the small farming systems which are in difficulty because of their modest productive resources, their technological backwardness, and their structural constraints. Water availability will have modest welfare impacts, with an average decrease of 16 %. Despite the small aggregated effects, it is expected that climate change will have uneven consequences across regional income. For instance, even though the Medium farming system in Tell inferior showed the smallest income changes 1 % (average), the impacts within the others systems (large farm system, subsistence system and small farm system) range from 2 % to 16 % decrease in agricultural income. This situation suggests large distributional consequences of climate change for the Tunisian agricultural sector.
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引用次数: 0
Nutritional metabolite accumulation and transcription of selected biosynthesis genes in response to drought stress in leaf amaranth (Amaranthus sp.)
IF 2.7 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-12-26 DOI: 10.1016/j.sciaf.2024.e02526
Winnie Akinyi Nyonje , Anselimo Makokha , Willis Owino , Chen-Yu Lin , Ray-Yu Yang , Mary Abukutsa-Onyango
Amaranth is a hardy leafy vegetable, with most of its species able to grow wildly even under harsh environmental conditions. It is an important vegetable among many African communities, including those in East Africa. However, whether and how water stress affects its nutritional profile is still unclear. The objective of this study was therefore to determine the effect of water deficit stress on accumulation of selected nutrients, metabolites and on transcription of specific biosynthesis genes in leaf amaranth. Ten accessions of amaranth were grown in a greenhouse at temperatures between 25 °C to 27 °C. Half of the plants were subjected to drought stress conditions from the third week after transplanting, the other half were watered normally as a control for three days. Putative genes involved in the biosynthetic pathways of oxalates, vitamin C and carotenoids were identified and their expression levels were compared under well-watered and water deficit stress conditions in the amaranth plants. Nutritional analysis of the leaves was also done for oxalates, vitamin C, carotenoids, flavonoids, phenolic acids, calcium, iron and zinc. There was no significant (P0.05)change in calcium, iron and zinc content due to the stress, while antioxidant biochemical components were significantly (P0.05) increased. Correlation analysis showed low correlation coefficients between the expression of most genes and the concentration of respective biochemical components. However, the GDP-L-galactose phosphorylase (GGP/VTC2) gene was up-regulated in all the accessions and showed a significant association with vitamin C content. There was also a significant correlation between the lycopene beta cyclase (LCY) gene with total carotenoids. All genes of the same pathways showed significant correlations. Significant partial correlations were also evident in gene-gene pair of the same pathway vs associated components. In conclusion, water deficit stress increased the accumulation of carotenoids, flavonoids and phenolic acids, as well as vitamin C. It also resulted in changes in gene expression patterns. While a single gene in a pathway did not strongly affect a particular component, changes in vitamin C levels were associated with expression levels of GGP/VTC2 gene.
{"title":"Nutritional metabolite accumulation and transcription of selected biosynthesis genes in response to drought stress in leaf amaranth (Amaranthus sp.)","authors":"Winnie Akinyi Nyonje ,&nbsp;Anselimo Makokha ,&nbsp;Willis Owino ,&nbsp;Chen-Yu Lin ,&nbsp;Ray-Yu Yang ,&nbsp;Mary Abukutsa-Onyango","doi":"10.1016/j.sciaf.2024.e02526","DOIUrl":"10.1016/j.sciaf.2024.e02526","url":null,"abstract":"<div><div>Amaranth is a hardy leafy vegetable, with most of its species able to grow wildly even under harsh environmental conditions. It is an important vegetable among many African communities, including those in East Africa. However, whether and how water stress affects its nutritional profile is still unclear. The objective of this study was therefore to determine the effect of water deficit stress on accumulation of selected nutrients, metabolites and on transcription of specific biosynthesis genes in leaf amaranth. Ten accessions of amaranth were grown in a greenhouse at temperatures between 25 °C to 27 °C. Half of the plants were subjected to drought stress conditions from the third week after transplanting, the other half were watered normally as a control for three days. Putative genes involved in the biosynthetic pathways of oxalates, vitamin C and carotenoids were identified and their expression levels were compared under well-watered and water deficit stress conditions in the amaranth plants. Nutritional analysis of the leaves was also done for oxalates, vitamin C, carotenoids, flavonoids, phenolic acids, calcium, iron and zinc. There was no significant <span><math><mrow><mo>(</mo><mrow><mi>P</mi><mo>≤</mo><mn>0.05</mn></mrow><mo>)</mo><mspace></mspace></mrow></math></span>change in calcium, iron and zinc content due to the stress, while antioxidant biochemical components were significantly <span><math><mrow><mo>(</mo><mrow><mi>P</mi><mo>≤</mo><mn>0.05</mn></mrow><mo>)</mo></mrow></math></span> increased. Correlation analysis showed low correlation coefficients between the expression of most genes and the concentration of respective biochemical components. However, the GDP-L-galactose phosphorylase (GGP/VTC2) gene was up-regulated in all the accessions and showed a significant association with vitamin C content. There was also a significant correlation between the lycopene beta cyclase (LCY) gene with total carotenoids. All genes of the same pathways showed significant correlations. Significant partial correlations were also evident in gene-gene pair of the same pathway vs associated components. In conclusion, water deficit stress increased the accumulation of carotenoids, flavonoids and phenolic acids, as well as vitamin C. It also resulted in changes in gene expression patterns. While a single gene in a pathway did not strongly affect a particular component, changes in vitamin C levels were associated with expression levels of GGP/VTC2 gene.</div></div>","PeriodicalId":21690,"journal":{"name":"Scientific African","volume":"27 ","pages":"Article e02526"},"PeriodicalIF":2.7,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Scientific African
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