Solutions of N-chlorotaurine (NCT) are effective microbiocidal agents with a broad spectrum of pharmacological activity and outstanding tolerability. The main problem limiting their medical use is their instability, which is generally inherent in solutions of all chlorine-active compounds. In this work, we developed a new synthetic approach to the synthesis of such solutions, which consists in the activation of granular and fibrous polymeric materials with immobilized N-chlorosulfonamide groups, which act here as a chlorinating agent. It was shown that when such polymers are added to taurine solutions, NCT solutions with a chemical composition suitable for immediate medical use can be obtained. The stability of such solutions under various conditions was analyzed in comparison with NCTs obtained by the classical method from sodium hypochlorite. It was confirmed that the process of decomposition of all studied solutions obeys the kinetic laws of the first-order reaction. It was proven that solutions obtained from granular polymers are more stable both in terms of active chlorine concentration and in terms of pH, and their additional buffering is not needed. The stability of solutions decreases when they are stored in the presence of polymers used, with an increase in the excess of taurine and with acidification. The high sensitivity of all obtained solutions to UV radiation was also noted. The antimicrobial properties of NCT solutions obtained from polymers are not inferior to those obtained from sodium hypochlorite at the same concentration of active chlorine. Considering the stability and compactness of the initial chlorine-active polymers, as well as the possibility of their multiple regeneration, the developed method can form the basis of the technology for obtaining multifunctional NCT solutions for medical purposes with the desired physical and chemical properties without using special equipment or specific reagents.
{"title":"Broad-Purpose Solutions of N-Chlorotaurine: A Convenient Synthetic Approach and Comparative Evaluation of Stability and Antimicrobial Activity","authors":"Bohdan Murashevych, Dmitry Girenko, Iryna Koshova, Ganna Maslak, Konstantin Burmistrov, Dmytro Stepanskyi","doi":"10.1155/2024/8959915","DOIUrl":"https://doi.org/10.1155/2024/8959915","url":null,"abstract":"Solutions of N-chlorotaurine (NCT) are effective microbiocidal agents with a broad spectrum of pharmacological activity and outstanding tolerability. The main problem limiting their medical use is their instability, which is generally inherent in solutions of all chlorine-active compounds. In this work, we developed a new synthetic approach to the synthesis of such solutions, which consists in the activation of granular and fibrous polymeric materials with immobilized N-chlorosulfonamide groups, which act here as a chlorinating agent. It was shown that when such polymers are added to taurine solutions, NCT solutions with a chemical composition suitable for immediate medical use can be obtained. The stability of such solutions under various conditions was analyzed in comparison with NCTs obtained by the classical method from sodium hypochlorite. It was confirmed that the process of decomposition of all studied solutions obeys the kinetic laws of the first-order reaction. It was proven that solutions obtained from granular polymers are more stable both in terms of active chlorine concentration and in terms of pH, and their additional buffering is not needed. The stability of solutions decreases when they are stored in the presence of polymers used, with an increase in the excess of taurine and with acidification. The high sensitivity of all obtained solutions to UV radiation was also noted. The antimicrobial properties of NCT solutions obtained from polymers are not inferior to those obtained from sodium hypochlorite at the same concentration of active chlorine. Considering the stability and compactness of the initial chlorine-active polymers, as well as the possibility of their multiple regeneration, the developed method can form the basis of the technology for obtaining multifunctional NCT solutions for medical purposes with the desired physical and chemical properties without using special equipment or specific reagents.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"28 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140594173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Type 2 diabetes mellitus (T2DM), or “insulin-independent diabetes mellitus,” is a worldwide health concern. Diabetes affects roughly 415 million individuals worldwide, with 193 million undiagnosed cases. The number of people afflicted in the following decades is predicted to double. Although various synthetic medications are currently available to treat/manage T2DM, their side effects compel researchers to seek novel treatment options. Because of their affinity for biological receptors and broad bioactivity, nature has long been a source of innovative medication. V. amygdalina is one of the numerous natural productswith antidiabetic properties. Several studies have shown that the extracts have antidiabetic effects in vitro and in vivo. This review examined the antidiabetic and pharmacokinetic characteristics of phytoconstituents found in V. amygdalina.
{"title":"Antidiabetic Potential of Phytochemicals Found in Vernonia amygdalina","authors":"Archna Talwar, Neha Chakraborty, Manaal Zahera, Shruti Anand, Irshad Ahmad, Samra Siddiqui, Avni Nayyar, Ashanul Haque, Mohd Saeed","doi":"10.1155/2024/6111603","DOIUrl":"https://doi.org/10.1155/2024/6111603","url":null,"abstract":"Type 2 diabetes mellitus (T2DM), or “insulin-independent diabetes mellitus,” is a worldwide health concern. Diabetes affects roughly 415 million individuals worldwide, with 193 million undiagnosed cases. The number of people afflicted in the following decades is predicted to double. Although various synthetic medications are currently available to treat/manage T2DM, their side effects compel researchers to seek novel treatment options. Because of their affinity for biological receptors and broad bioactivity, nature has long been a source of innovative medication. <i>V. amygdalina</i> is one of the numerous natural productswith antidiabetic properties. Several studies have shown that the extracts have antidiabetic effects in vitro and in vivo. This review examined the antidiabetic and pharmacokinetic characteristics of phytoconstituents found in <i>V. amygdalina</i>.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"76 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140301425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Baoqiang Zhang, Bo Zhao, Longfei Xia, Yingying Sun, Tianqing Chen, Hailan Shi
In order to explore a medium material for the efficient treatment of Pb(II) pollutants in groundwater, in this paper, mudstone is selected as the medium material, and the morphological structure of the mudstone is characterizes via X-ray diffraction (XRD), scanning electron microscopy (SEM), and Brunauer–Emmett–Teller (BET) analyses to study the feasibility of the mudstone adsorbing Pb(II) ions. Then, static adsorption experiments are carried out to investigate the removal effect of mudstone on Pb(II) in aqueous solutions under different conditions and to determine the optimal adsorption conditions. Finally, the results are fitted and analyzed using a thermodynamic model to explore the adsorption mechanism of the mudstone. The main results of this study are as follows. The main mineral composition of the mudstone used in the experiments includes CaCO3, SiO2, CaAl2O4·10H2O, and CaFe4O7. The specific surface area of the mudstone is as high as 23.027 m2·g−1, the pore size is 9.145 nm, and its surface structure is rough, with pores and fissures developed. The pore space and adsorption capacity of the mudstone were enhanced. When 1 g·L−1 of mudstone was added, the pH value of the solution was 6, the reaction time was 60 min, and the initial concentration of Pb(II) was 30 mg·L−1. The removal efficiency of Pb reached 84.5%, and the adsorption amount was 25.352 mg·g−1. For the removal of Pb(II) from the aqueous solution by the mudstone under different concentrations of Pb(II), the reaction was in accordance with the Langmuir adsorption isotherm model, and the maximum adsorption amount reached 54.975 mg·g−1. The relationship between the removal of Pb(II) and the reaction time was in accordance with the pseudo-second-order rate model. The results of this study suggest that mudstone can be used for the removal of Pb(II) from aqueous media.
{"title":"Characterization Analysis of Mudstone and Study of Its Pb (II) Adsorption Characteristics in Polluted Water Bodies","authors":"Baoqiang Zhang, Bo Zhao, Longfei Xia, Yingying Sun, Tianqing Chen, Hailan Shi","doi":"10.1155/2024/2510050","DOIUrl":"https://doi.org/10.1155/2024/2510050","url":null,"abstract":"In order to explore a medium material for the efficient treatment of Pb(II) pollutants in groundwater, in this paper, mudstone is selected as the medium material, and the morphological structure of the mudstone is characterizes via X-ray diffraction (XRD), scanning electron microscopy (SEM), and Brunauer–Emmett–Teller (BET) analyses to study the feasibility of the mudstone adsorbing Pb(II) ions. Then, static adsorption experiments are carried out to investigate the removal effect of mudstone on Pb(II) in aqueous solutions under different conditions and to determine the optimal adsorption conditions. Finally, the results are fitted and analyzed using a thermodynamic model to explore the adsorption mechanism of the mudstone. The main results of this study are as follows. The main mineral composition of the mudstone used in the experiments includes CaCO<sub>3</sub>, SiO<sub>2</sub>, CaAl<sub>2</sub>O<sub>4</sub>·10H<sub>2</sub>O, and CaFe<sub>4</sub>O<sub>7</sub>. The specific surface area of the mudstone is as high as 23.027 m<sup>2</sup>·g<sup>−1</sup>, the pore size is 9.145 nm, and its surface structure is rough, with pores and fissures developed. The pore space and adsorption capacity of the mudstone were enhanced. When 1 g·L<sup>−1</sup> of mudstone was added, the pH value of the solution was 6, the reaction time was 60 min, and the initial concentration of Pb(II) was 30 mg·L<sup>−1</sup>. The removal efficiency of Pb reached 84.5%, and the adsorption amount was 25.352 mg·g<sup>−1</sup>. For the removal of Pb(II) from the aqueous solution by the mudstone under different concentrations of Pb(II), the reaction was in accordance with the Langmuir adsorption isotherm model, and the maximum adsorption amount reached 54.975 mg·g<sup>−1</sup>. The relationship between the removal of Pb(II) and the reaction time was in accordance with the pseudo-second-order rate model. The results of this study suggest that mudstone can be used for the removal of Pb(II) from aqueous media.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"17 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140301424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nguyen Thi Thanh Huong, Dang Nguyen Nha Khanh, Ngo Thi Tuong Vy, Le Hai Khoa, Nguyen The Anh, Dang Vu Bao Tran, Tong Pham Phuong Thuan, Le Khue Tu, Nguyen Thanh Ha, Nguyen Ngoc Nghia, Nguyen Thi Kim Phuong
Using a simple, low cost, and excellent efficient approach, carbon dots (CDs) were fabricated via a one-pot hydrothermal process of coffee waste. Amazingly, the combination of 2% CDs with ZnBi2O4 to form a new and excellent heterogeneous photocatalyst enabled the complete decomposition of 2, 4-dichlorophenoxyacetic acid (2, 4-D) into CO2 and H2O. The findings of this study provide a new perspective on the utilization of agricultural waste for creating products of scientific and practical significance. More than 91% of 2, 4-D (initial concentration of 30 mg/L) was completely decomposed and dechlorinated using 1.0 g/L of CDs (2%)-ZnBi2O4 at pH 4.0 after 120 min of exposure to visible light (with k = 0.0178 min−1), and more than 86% of the decomposed 2, 4-D was mineralized into CO2 and H2O. There was no sign of catalyst deactivation after four cycles of reuse, demonstrating the durability and efficiency of CDs (2%)-ZnBi2O4. The significant improvement in the photocatalytic efficiency of CDs (2%)-ZnBi2O4 compared with that of bare CDs or ZnBi2O4 is due to the formation of defects at the interfaces of the heterojunction; therefore, the movement of photogenerated electrons at the interface between the two components is rapid. The mineralization of 2, 4-D by CDs (2%)-ZnBi2O4 upon exposure to visible light is induced mainly by the photogenerated holes, followed by O2•−, and finally OH• radicals.
{"title":"Eco-Friendly Coffee Waste-Based Carbon Dots Coupled to ZnBi-Layered Double Hydroxide Heterojunction: Enhanced Control of Interfacial Charge Transfer for Highly Efficient Visible-Light Catalytic Activity","authors":"Nguyen Thi Thanh Huong, Dang Nguyen Nha Khanh, Ngo Thi Tuong Vy, Le Hai Khoa, Nguyen The Anh, Dang Vu Bao Tran, Tong Pham Phuong Thuan, Le Khue Tu, Nguyen Thanh Ha, Nguyen Ngoc Nghia, Nguyen Thi Kim Phuong","doi":"10.1155/2024/2792872","DOIUrl":"https://doi.org/10.1155/2024/2792872","url":null,"abstract":"Using a simple, low cost, and excellent efficient approach, carbon dots (CDs) were fabricated via a one-pot hydrothermal process of coffee waste. Amazingly, the combination of 2% CDs with ZnBi<sub>2</sub>O<sub>4</sub> to form a new and excellent heterogeneous photocatalyst enabled the complete decomposition of 2, 4-dichlorophenoxyacetic acid (2, 4-D) into CO<sub>2</sub> and H<sub>2</sub>O. The findings of this study provide a new perspective on the utilization of agricultural waste for creating products of scientific and practical significance. More than 91% of 2, 4-D (initial concentration of 30 mg/L) was completely decomposed and dechlorinated using 1.0 g/L of CDs (2%)-ZnBi<sub>2</sub>O<sub>4</sub> at pH 4.0 after 120 min of exposure to visible light (with <i>k</i> = 0.0178 min<sup>−1</sup>), and more than 86% of the decomposed 2, 4-D was mineralized into CO<sub>2</sub> and H<sub>2</sub>O. There was no sign of catalyst deactivation after four cycles of reuse, demonstrating the durability and efficiency of CDs (2%)-ZnBi<sub>2</sub>O<sub>4</sub>. The significant improvement in the photocatalytic efficiency of CDs (2%)-ZnBi<sub>2</sub>O<sub>4</sub> compared with that of bare CDs or ZnBi<sub>2</sub>O<sub>4</sub> is due to the formation of defects at the interfaces of the heterojunction; therefore, the movement of photogenerated electrons at the interface between the two components is rapid. The mineralization of 2, 4-D by CDs (2%)-ZnBi<sub>2</sub>O<sub>4</sub> upon exposure to visible light is induced mainly by the photogenerated holes, followed by O<sub>2</sub><sup>•−</sup>, and finally OH<sup>•</sup> radicals.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"157 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140166611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Many traditional Chinese medicines (TCMs) have been confirmed to have antibacterial activities. However, very few substances have been found to be active against Gram-negative bacteria. This study aimed to identify antimicrobial activity substances against Gram-negative bacteria from fourteen TCMs. Fourteen TCMs with antibacterial potential were chosen for quantitative extraction and antibacterial activity assay, and the plant with the highest activity against Escherichia coli was selected to construct the component-target network. The following virtual screening and enzyme inhibition experiments were performed to analyse the antibacterial mechanisms of the compounds from Galla chinensis. The chemical constituents of Galla chinensis were identified by chemical fingerprinting. 1, 2, 3, 4, 6-Penta-O-galloyl-β-D-glucose (PGG) from Galla chinensis exhibited significant inhibition activity against adenylyl transferase (ATase) of E. coli and antibacterial activity against E. coli. Meanwhile, PGG was identified in the Galla chinensis ethanol extract as the abundant ingredient with a high content of 1.95% (w/w). PGG enriched in Galla chinensis is a promising natural antibiotic with the mode of action inhibiting ATase activity. To our knowledge, this is the first study attributing the antibacterial activity of PGG to its affinity with ATase.
{"title":"Antibacterial Mechanisms of Constituents from Galla chinensis Revealed by Experimental and Virtual Screening-Based Studies","authors":"Meilan Liu, Tingting Lin, Liyuan Yao, Hongfeng Chen, Yu Lu, Zhengguo Tao, Haiquan Zhao, Sheng-Xiang Qiu, Liyun Zhao","doi":"10.1155/2024/8963887","DOIUrl":"https://doi.org/10.1155/2024/8963887","url":null,"abstract":"Many traditional Chinese medicines (TCMs) have been confirmed to have antibacterial activities. However, very few substances have been found to be active against Gram-negative bacteria. This study aimed to identify antimicrobial activity substances against Gram-negative bacteria from fourteen TCMs. Fourteen TCMs with antibacterial potential were chosen for quantitative extraction and antibacterial activity assay, and the plant with the highest activity against <i>Escherichia coli</i> was selected to construct the component-target network. The following virtual screening and enzyme inhibition experiments were performed to analyse the antibacterial mechanisms of the compounds from Galla chinensis. The chemical constituents of Galla chinensis were identified by chemical fingerprinting. 1, 2, 3, 4, 6-Penta-O-galloyl-<i>β-</i>D-glucose (PGG) from Galla chinensis exhibited significant inhibition activity against adenylyl transferase (ATase) of <i>E. coli</i> and antibacterial activity against <i>E. coli</i>. Meanwhile, PGG was identified in the Galla chinensis ethanol extract as the abundant ingredient with a high content of 1.95% (w/w). PGG enriched in Galla chinensis is a promising natural antibiotic with the mode of action inhibiting ATase activity. To our knowledge, this is the first study attributing the antibacterial activity of PGG to its affinity with ATase.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"471 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140152740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Desmond Asamoah Bruce Otu, Frederick William Akuffo Owusu, Prince George Jnr Acquah, Mariam El Boakye-Gyasi, Yayra Edzor-Agbo, Raphael Johnson, Marcel Tunkumgnen Bayor, Mary-Ann Archer
Fruit waste has emerged as a significant environmental issue in recent years, adding to the global burden. In Ghana, the extensive use of plantains at various stages of ripeness results in substantial waste during each processing stage, leading to disposal challenges. Interestingly, these wastes often hold considerable economic value and can be repurposed as a source of valuable raw materials or products. Given the broad range of uses for plantains and the significant pollution problems associated with their processing, finding new uses for this organic waste has become a pressing necessity. This study investigated the impact of the method of extraction and ripening stages on the physicochemical characteristics of pectin obtained from two different cultivars of plantains, namely, Apem (M) and Apantu (T), which are indigenous to Ghana. Pectin samples were extracted from different stages of ripening (matured-green (G), half-ripe (H), and full-ripe (R)) by the utilization of acidic (D) and alkaline (L) extraction methods. The analyses conducted on the extracted pectin included proximate composition and moisture content determination, assessment of mineral/elemental composition, and solubility testing. Phytochemical investigations were performed to determine the phytoconstituents present in these pectin extracts. The pectin samples were characterized by determining their equivalent weight, methoxyl and anhydrouronic acid content, and the degree of esterification. The pectin yields obtained from the samples ranged from 10.01% to 46.55%. The moisture levels of all the pectins were below 20%. All pectin samples had swelling indexes between 37.5 ± 0.01% and 185.71 ± 0.02%. The equivalent weight (EW) of the pectin samples ranged from 1351.00 ± 0.6 g/mol to 10000.00 ± 0.07 g/mol. The methoxyl content (MeO) fell within the range of 6.2 ± 0.07% to 14.88 ± 0.14%, while the anhydrouronic acid content (AUA) varied between 38.72 ± 0.28% and 86.59 ± 0.21%. The degree of esterification (DE) ranged from 81.22 ± 0.21% to 97.56 ± 0.14%. Furthermore, the result of the micronutrient and mineral analysis indicated compliance with nutritional requirements. The levels of heavy metals were also within acceptable thresholds, thereby adhering to existing regulatory requirements. These findings highlight the significance of both the extraction technique and the ripening stage on the physicochemical properties of the extracted pectins. Generally, the extracted pectins possess excellent nutritional quality and physicochemical properties, rendering them a very valuable resource that holds promising potential for use in the food and pharmaceutical sectors.
{"title":"Effect of Ripening and Extraction Method on the Physicochemical Properties of Pectin Extracted from Peels of Apem and Apantu Plantain Cultivars in Ghana","authors":"Desmond Asamoah Bruce Otu, Frederick William Akuffo Owusu, Prince George Jnr Acquah, Mariam El Boakye-Gyasi, Yayra Edzor-Agbo, Raphael Johnson, Marcel Tunkumgnen Bayor, Mary-Ann Archer","doi":"10.1155/2024/6677179","DOIUrl":"https://doi.org/10.1155/2024/6677179","url":null,"abstract":"Fruit waste has emerged as a significant environmental issue in recent years, adding to the global burden. In Ghana, the extensive use of plantains at various stages of ripeness results in substantial waste during each processing stage, leading to disposal challenges. Interestingly, these wastes often hold considerable economic value and can be repurposed as a source of valuable raw materials or products. Given the broad range of uses for plantains and the significant pollution problems associated with their processing, finding new uses for this organic waste has become a pressing necessity. This study investigated the impact of the method of extraction and ripening stages on the physicochemical characteristics of pectin obtained from two different cultivars of plantains, namely, Apem (M) and Apantu (T), which are indigenous to Ghana. Pectin samples were extracted from different stages of ripening (matured-green (G), half-ripe (H), and full-ripe (R)) by the utilization of acidic (D) and alkaline (L) extraction methods. The analyses conducted on the extracted pectin included proximate composition and moisture content determination, assessment of mineral/elemental composition, and solubility testing. Phytochemical investigations were performed to determine the phytoconstituents present in these pectin extracts. The pectin samples were characterized by determining their equivalent weight, methoxyl and anhydrouronic acid content, and the degree of esterification. The pectin yields obtained from the samples ranged from 10.01% to 46.55%. The moisture levels of all the pectins were below 20%. All pectin samples had swelling indexes between 37.5 ± 0.01% and 185.71 ± 0.02%. The equivalent weight (EW) of the pectin samples ranged from 1351.00 ± 0.6 g/mol to 10000.00 ± 0.07 g/mol. The methoxyl content (MeO) fell within the range of 6.2 ± 0.07% to 14.88 ± 0.14%, while the anhydrouronic acid content (AUA) varied between 38.72 ± 0.28% and 86.59 ± 0.21%. The degree of esterification (DE) ranged from 81.22 ± 0.21% to 97.56 ± 0.14%. Furthermore, the result of the micronutrient and mineral analysis indicated compliance with nutritional requirements. The levels of heavy metals were also within acceptable thresholds, thereby adhering to existing regulatory requirements. These findings highlight the significance of both the extraction technique and the ripening stage on the physicochemical properties of the extracted pectins. Generally, the extracted pectins possess excellent nutritional quality and physicochemical properties, rendering them a very valuable resource that holds promising potential for use in the food and pharmaceutical sectors.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"2019 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140126714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ibrahim H. Eissa, Abdulrahman M. Saleh, Sara T. Al-Rashood, Abdul-Aziz M. M. El-Attar, Ahmed M. Metwaly
As a follow-up to our teamwork’s former work against SARS-CoV-2, eight compounds (ramelteon (68), prilocaine (224), nefiracetam (339), cyclandelate (911), mepivacaine (2325), ropivacaine (2351), tasimelteon (2384), and levobupivacaine (2840)) were revealed as the best potentially active SARS-CoV-2 inhibitors targeting the main protease (PDB ID: 5R84), Mpro. The compounds were named in the midst of 3009 FDA and clinically approved compounds employing a multistaged in silico method. A molecular fingerprints study with GWS, the cocrystallized ligand of the Mpro, indicated the resemblance of 150 candidates. Consequently, a structure similarity experiment disclosed the best twenty-nine analogous. Then, molecular docking studies were done against the Mpro active site and showed the binding of the best compounds. Next, a 3D-pharmacophore study confirmed the obtained results for the eight compounds by exhibiting relative fit values of more than 90% (except for 68, 74%, and 2384, 83%). Levobupivacaine (2840) showed the most accurate docking and pharmacophore scores and was picked for further MD simulations experiments (RMSD, RMSF, Rg, SASA, and H-H bonding) over 100 ns. The MD simulations results revealed the accurate binding as well as the optimum dynamics of the Mpro-levobupivacaine complex. Finally, MM-PBSA studies were conducted and indicated the favorable bonding of the Mpro-levobupivacaine complex with a free energy value of −235 kJ/mol. The fulfilled outcomes hold out hope of beating COVID-19 through more in vitro and in vivo research for the named compounds.
{"title":"Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds","authors":"Ibrahim H. Eissa, Abdulrahman M. Saleh, Sara T. Al-Rashood, Abdul-Aziz M. M. El-Attar, Ahmed M. Metwaly","doi":"10.1155/2024/5084553","DOIUrl":"https://doi.org/10.1155/2024/5084553","url":null,"abstract":"As a follow-up to our teamwork’s former work against SARS-CoV-2, eight compounds (ramelteon (<b>68</b>), prilocaine (<b>224</b>), nefiracetam (<b>339</b>), cyclandelate (<b>911</b>), mepivacaine (<b>2325</b>), ropivacaine (<b>2351</b>), tasimelteon (<b>2384</b>), and levobupivacaine (<b>2840</b>)) were revealed as the best potentially active SARS-CoV-2 inhibitors targeting the main protease (PDB ID: 5R84), M<sup>pro</sup>. The compounds were named in the midst of 3009 FDA and clinically approved compounds employing a multistaged <i>in silico</i> method. A molecular fingerprints study with <b>GWS</b>, the cocrystallized ligand of the M<sup>pro</sup>, indicated the resemblance of 150 candidates. Consequently, a structure similarity experiment disclosed the best twenty-nine analogous. Then, molecular docking studies were done against the M<sup>pro</sup> active site and showed the binding of the best compounds. Next, a 3D-pharmacophore study confirmed the obtained results for the eight compounds by exhibiting relative fit values of more than 90% (except for <b>68</b>, 74%, and <b>2384</b>, 83%). Levobupivacaine (<b>2840</b>) showed the most accurate docking and pharmacophore scores and was picked for further MD simulations experiments (RMSD, RMSF, R<sub>g</sub>, SASA, and H-H bonding) over 100 ns. The MD simulations results revealed the accurate binding as well as the optimum dynamics of the M<sup>pro</sup>-levobupivacaine complex. Finally, MM-PBSA studies were conducted and indicated the favorable bonding of the M<sup>pro</sup>-levobupivacaine complex with a free energy value of −235 kJ/mol. The fulfilled outcomes hold out hope of beating COVID-19 through more <i>in vitro</i> and <i>in vivo</i> research for the named compounds.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"38 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140045493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ibrahim H. Eissa, Muhammad Abd ElGayed Bkrah, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Bshra A. Alsfouk, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Dalal Z. Husein
A new nicotinamide derivative, (E)-N-(4-(1-(2-(4-benzamidobenzoyl)hydrazone)ethyl)phenyl)nicotinamide, was designed as a VEGFR-2 inhibitor. Utilizing the density functional theory (DFT) calculations, the three-dimensional structure of the designed compound was determined, shedding light on its stability and reactivity. Molecular docking revealed its capability to inhibit VEGFR-2, which was further supported by molecular dynamics (MD) simulations confirming its binding to the target protein. In addition, molecular mechanics-generalized born surface area (MM-GBSA), protein-ligand interactions profiler (PLIP), and essential dynamics studies provided further validation of the compound’s precise binding with optimal energy. Then, the “compound 10” was synthesized and subjected to in vitro assays. Compound 10 inhibited VEGFR-2 with an IC50 value of 105.4 ± 0.896 nM, comparing sorafenib’s IC50 value of 61.65 ± 0.934 nM. Besides, it exhibited cytotoxicity against HepG2 and MCF-7 cancer cell lines, with IC50 values of 35.78 ± 0.863 μM and 57.62 μM ± 0.871, comparing sorafenib’s IC50 values of 5.95 ± 0.917 μM and 8.45 ± 0.912 μM. Furthermore, compound 10 demonstrated a lower level of toxicity towards Vero cell lines, with an IC50 value of 127.3 μM. Likewise, compound 10 induced apoptosis in HepG2 cell lines through a flow cytometric analysis in addition to an increase in the levels of caspase-3 and caspase-9. Moreover, compound 10 hindered the migration and healing abilities of HepG2 cells. In conclusion, our study positions compound 10 as a promising candidate for further chemical modifications and biological evaluations.
{"title":"Design and In Silico and In Vitro Evaluations of a Novel Nicotinamide Derivative as a VEGFR-2 Inhibitor","authors":"Ibrahim H. Eissa, Muhammad Abd ElGayed Bkrah, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Bshra A. Alsfouk, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Dalal Z. Husein","doi":"10.1155/2024/2176512","DOIUrl":"https://doi.org/10.1155/2024/2176512","url":null,"abstract":"A new nicotinamide derivative, (<i>E</i>)-<i>N</i>-(4-(1-(2-(4-benzamidobenzoyl)hydrazone)ethyl)phenyl)nicotinamide, was designed as a VEGFR-2 inhibitor. Utilizing the density functional theory (DFT) calculations, the three-dimensional structure of the designed compound was determined, shedding light on its stability and reactivity. Molecular docking revealed its capability to inhibit VEGFR-2, which was further supported by molecular dynamics (MD) simulations confirming its binding to the target protein. In addition, molecular mechanics-generalized born surface area (MM-GBSA), protein-ligand interactions profiler (PLIP), and essential dynamics studies provided further validation of the compound’s precise binding with optimal energy. Then, the “compound <b>10</b>” was synthesized and subjected to <i>in vitro</i> assays. Compound <b>10</b> inhibited VEGFR-2 with an IC<sub>50</sub> value of 105.4 ± 0.896 nM, comparing sorafenib’s IC<sub>50</sub> value of 61.65 ± 0.934 nM. Besides, it exhibited cytotoxicity against HepG2 and MCF-7 cancer cell lines, with IC<sub>50</sub> values of 35.78 ± 0.863 <i>μ</i>M and 57.62 <i>μ</i>M ± 0.871, comparing sorafenib’s IC<sub>50</sub> values of 5.95 ± 0.917 <i>μ</i>M and 8.45 ± 0.912 <i>μ</i>M. Furthermore, compound <b>10</b> demonstrated a lower level of toxicity towards Vero cell lines, with an IC<sub>50</sub> value of 127.3 <i>μ</i>M. Likewise, compound <b>10</b> induced apoptosis in HepG2 cell lines through a flow cytometric analysis in addition to an increase in the levels of caspase-3 and caspase-9. Moreover, compound <b>10</b> hindered the migration and healing abilities of HepG2 cells. In conclusion, our study positions compound <b>10</b> as a promising candidate for further chemical modifications and biological evaluations.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"44 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140007649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiaoyu Zhao, Ning Wang, Lei Li, Zixun Fang, Shoufeng Tang, Jianmin Gu
Manganese oxide materials for high-performance supercapacitors are as popular electrode materials of energy storage devices based on their high theoretical capacitance. However, its development is limited by its poor electrical conductivity and insufficient contact surface area, which causes the supercapacitor to fail to achieve its theoretical specific capacitance. In this paper, unique sea urchin-like MnO2/biomass carbon (BC) composite materials were prepared for supercapacitors, showing the lower resistance compared with pure MnO2, which possesses superior electrochemical performance due to the advances in outstanding electrical conductivity. The single electrode test results show that the composite material achieves a specific capacitance of 205.5 F·g−1 at the current density of 0.5 A·g−1; with the current density increasing by a factor of 20, the supercapacitor loaded with this composite still retained 63.2% of its initial capacitance, showing its high rate performance. Meanwhile, the constructed asymmetric supercapacitor can change the color of electrochromic devices and drive the light of electrochemiluminescent devices, indicating its promising application. This work provided a promising route for the rational construction of multiple dimensioned high-performance electrode materials for use in new energy storage devices.
{"title":"Sea Urchin-Like MnO2/Biomass Carbon Composite Electrode Material for High-Performance Supercapacitors","authors":"Xiaoyu Zhao, Ning Wang, Lei Li, Zixun Fang, Shoufeng Tang, Jianmin Gu","doi":"10.1155/2024/2779104","DOIUrl":"https://doi.org/10.1155/2024/2779104","url":null,"abstract":"Manganese oxide materials for high-performance supercapacitors are as popular electrode materials of energy storage devices based on their high theoretical capacitance. However, its development is limited by its poor electrical conductivity and insufficient contact surface area, which causes the supercapacitor to fail to achieve its theoretical specific capacitance. In this paper, unique sea urchin-like MnO<sub>2</sub>/biomass carbon (BC) composite materials were prepared for supercapacitors, showing the lower resistance compared with pure MnO<sub>2</sub>, which possesses superior electrochemical performance due to the advances in outstanding electrical conductivity. The single electrode test results show that the composite material achieves a specific capacitance of 205.5 F·g<sup>−1</sup> at the current density of 0.5 A·g<sup>−1</sup>; with the current density increasing by a factor of 20, the supercapacitor loaded with this composite still retained 63.2% of its initial capacitance, showing its high rate performance. Meanwhile, the constructed asymmetric supercapacitor can change the color of electrochromic devices and drive the light of electrochemiluminescent devices, indicating its promising application. This work provided a promising route for the rational construction of multiple dimensioned high-performance electrode materials for use in new energy storage devices.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"24 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139978933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ping-Chien Lee, Ching-Chun Lin, Hui-Hsuan Hsu, Feng-Di T. Lung
Parkinson’s disease (PD) is a neurodegenerative disorder characterized by reduced dopamine levels in the brain, affecting over 6 million people worldwide. While current treatments for patients primarily focus on symptom relief, there is a necessity for the development of novel therapeutic agents due to the presence of side effects and declining effectiveness. Functional peptides, known for their high selectivity, specificity, and diverse bioactivities, have shown the potential to develop therapeutic candidates for neurodegenerative diseases. Notably, the macin family of proteins exhibits potent antimicrobial activity and nerve repair effects. In this study, we investigated the antioxidant activity and neuroproliferative effects of a series of truncated peptides (THL, THL-1, THL-2, and THL-3) derived from the C-terminal sequence of hydramacin-1. Results showed that THL-3 exhibited the strongest antioxidant activity (EC50 of 22.5 μM) in ABTS-radical scavenging assays, with amino acid residues Cys5, Pro6, Leu7, Lys9, and Lys10 playing critical roles in its activity. Upon conjugation with the cell-penetrating PTD5 peptide to form THL-3-PTD5, it exhibited a significant dose-dependent neuroproliferative effect, increasing the viability of SH-SY5Y cells by 118% at 100 μM. However, it did not exhibit neuroprotective effects under in vitro conditions of oxidative stress induced by an exogenous oxidizing agent. This study suggests that THL-3-PTD5 may serve as a potential candidate for developing therapeutic agents against neurodegenerative diseases.
{"title":"Antioxidant and Neuroproliferative Effects of THL-3-PTD5 Peptide Derived from Hydramacin-1 Antimicrobial Peptide","authors":"Ping-Chien Lee, Ching-Chun Lin, Hui-Hsuan Hsu, Feng-Di T. Lung","doi":"10.1155/2024/8897847","DOIUrl":"https://doi.org/10.1155/2024/8897847","url":null,"abstract":"Parkinson’s disease (PD) is a neurodegenerative disorder characterized by reduced dopamine levels in the brain, affecting over 6 million people worldwide. While current treatments for patients primarily focus on symptom relief, there is a necessity for the development of novel therapeutic agents due to the presence of side effects and declining effectiveness. Functional peptides, known for their high selectivity, specificity, and diverse bioactivities, have shown the potential to develop therapeutic candidates for neurodegenerative diseases. Notably, the macin family of proteins exhibits potent antimicrobial activity and nerve repair effects. In this study, we investigated the antioxidant activity and neuroproliferative effects of a series of truncated peptides (THL, THL-1, THL-2, and THL-3) derived from the C-terminal sequence of hydramacin-1. Results showed that THL-3 exhibited the strongest antioxidant activity (EC<sub>50</sub> of 22.5 <i>μ</i>M) in ABTS-radical scavenging assays, with amino acid residues Cys<sup>5</sup>, Pro<sup>6</sup>, Leu<sup>7</sup>, Lys<sup>9</sup>, and Lys<sup>10</sup> playing critical roles in its activity. Upon conjugation with the cell-penetrating PTD5 peptide to form THL-3-PTD5, it exhibited a significant dose-dependent neuroproliferative effect, increasing the viability of SH-SY5Y cells by 118% at 100 <i>μ</i>M. However, it did not exhibit neuroprotective effects under <i>in vitro</i> conditions of oxidative stress induced by an exogenous oxidizing agent. This study suggests that THL-3-PTD5 may serve as a potential candidate for developing therapeutic agents against neurodegenerative diseases.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"85 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139945703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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