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Geochemical survey of the Nyamyumba and Bugarama hot springs in the western province of Rwanda 卢旺达西部省 Nyamyumba 和 Bugarama 温泉的地球化学调查
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.31-38.2487
Anzelim Eliwa Sunguti, T. Muhizi, J. Kibet, T. K. Kinyanjui
{"title":"Geochemical survey of the Nyamyumba and Bugarama hot springs in the western province of Rwanda","authors":"Anzelim Eliwa Sunguti, T. Muhizi, J. Kibet, T. K. Kinyanjui","doi":"10.5155/eurjchem.15.1.31-38.2487","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.31-38.2487","url":null,"abstract":"The focus of the current study was to investigate the presence of selected trace metals (Pb, Cd, Mn, Ni, and Cu) and to determine the major cation and anion levels in Nyamyumba and Bugarama hot springs in the Western Province of Rwanda. The trace metals were determined using micro plasma atomic emission spectroscopy. The mean Cu concentrations in Nyamyumba and Bugarama were found to be 0.1 mg/L and were within the permissible limits of the World Health Organization (WHO) for potable water. Similarly, Mn concentrations were within acceptable WHO limits with mean concentrations being 0.04±0.02 and 0.11±0.03 mg/L in Nyamyumba and Bugarama, respectively. The lead concentration was found to be above the WHO limits with mean results of 0.01±0.001 and 0.013±0.01 mg/L in Nyamyumba and Bugarama, respectively. The mean concentration of cadmium was 0.01 mg/L in both sampling sites, which is observed to be above the allowed WHO limit. Nickel, on the other hand, was found to be below the detection limit. The fluoride concentration was determined using the SPADNS Ultra Violet Spectroscopic (UV-VIS) method and its mean levels were found to be 1.07±0.05 and 0.85±0.07 mg/L in Nyamyumba and Bugarama, correspondingly, which is within the acceptable limit of the WHO. Due to the potential pollution trends identified in this study, it is recommended that biosorption remediation techniques be applied for potable and therapeutic water usage to reduce the levels of Pb and Cd, which can have serious etiological risks to both flora and fauna due to possible trace metal bioaccumulation.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140357650","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}
引用次数: 0
Synthesis, crystal structure, and spectroscopic characterization of a new non-centrosymmetric compound, 1-(2-chloroquinolin-3-yl)-N-(4-fluorobenzyl)methanimine 一种新的非中心对称化合物 1-(2-氯喹啉-3-基)-N-(4-氟苄基)甲亚胺的合成、晶体结构和光谱特征
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.25-30.2491
Maha Hachicha, R. Nasri, M. Zid, Hedi Mrabet
{"title":"Synthesis, crystal structure, and spectroscopic characterization of a new non-centrosymmetric compound, 1-(2-chloroquinolin-3-yl)-N-(4-fluorobenzyl)methanimine","authors":"Maha Hachicha, R. Nasri, M. Zid, Hedi Mrabet","doi":"10.5155/eurjchem.15.1.25-30.2491","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.25-30.2491","url":null,"abstract":"In this work, we report the synthesis and characterization of a new condensed aromatic heterocycle (1-(2-chloroquinolin-3-yl)-N-(4-fluorobenzyl)methanimine) useful in various fields, mainly in medicinal and therapeutic chemistry, with interesting biological properties. Characterization of the title compound was carried out by 1H, 13C, 19F nuclear magnetic resonance and X-ray diffraction techniques. The crystal structure reveals that title compound crystallizes in the monoclinic system and crystal data for C17H12ClFN2: monoclinic, space group P21 (no. 4), a = 7.2253(10) Å, b = 5.7720(10) Å, c = 17.105(2) Å, β = 95.338(10)°, V = 710.26(18) Å3, Z = 2, T = 298(2) K, μ(MoKα) = 0.274 mm-1, Dcalc = 1.397 g/cm3, 5010 reflections measured (4.784° ≤ 2Θ ≤ 54.324°), 3160 unique (Rint = 0.0501, Rsigma = 0.0506) which were used in all calculations. The final R1 was 0.0339 (I > 2σ(I)) and wR2 was 0.0907 (all data). The obtained molecular structure has an antiparallel arrangement of the molecular unit leading to a one-dimensional framework.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140359794","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}
引用次数: 0
Investigation of the antioxidant properties of Persea americana seed flour altered by the fermentation process with Lactobacillus plantarum 通过植物乳杆菌发酵过程改变珍珠籽粉抗氧化特性的研究
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.74-78.2508
Polegodage Dilushi Sureka Ruwan Kumari, R. Amarakoon, Madushan Dhammika Gunarathna
{"title":"Investigation of the antioxidant properties of Persea americana seed flour altered by the fermentation process with Lactobacillus plantarum","authors":"Polegodage Dilushi Sureka Ruwan Kumari, R. Amarakoon, Madushan Dhammika Gunarathna","doi":"10.5155/eurjchem.15.1.74-78.2508","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.74-78.2508","url":null,"abstract":"This study aims to investigate the effect of Lactobacillus plantarum fermentation on the antioxidant potential of Persea americana seed flour. The half-maximal inhibitory concentration (IC50) value of avocado seed flour after fermentation for 24, 48, and 72 h was compared with the unfermented avocado seed flour using the measurement of free radical scavenging activity of 2,2-diphenyl-1-picrylhydrazyl (DPPH). Additionally, the change in pH value was measured to confirm the continuous fermentation process within the desired period. The results for the DPPH assay for unfermented, 24, 48, and 72 h fermented avocado seed flour were 61.5±0.71, 51.18±0.10, 46.00±0.21, 43.73±0.21 µg/mL, respectively, which indicated a significant increase (p < 0.05) of IC50 values of avocado seed flour with the fermentation. Furthermore, with the fermentation period, there was a significant decrease in the pH value for the 72-hour fermented sample (4.15±0.03) compared to the unfermented sample (6.81±0.04). These results supported avocado seed as an important by-product source for the further development of health-promoting products, by confirming the increased antioxidant capacity of avocado seed flour after fermentation.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140359692","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}
引用次数: 0
Comparative study of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl)phenol and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl)acetamide - DFT method 4-((4-氨基苯基)偶氮)-2-((2-苯肼)甲基)苯酚和 N-(4-((4-羟基-3-((2-苯肼)甲基)苯基)偶氮)苯基)乙酰胺的比较研究 - DFT 方法
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.50-70.2498
Richard Rajkumar Siluvairaj, Vallal Perumal Govindasamy, Rajarajan Govindasamy, Periyanayagasamy Vanathu Chinnappan, Thanikachalam Venugopal
{"title":"Comparative study of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl)phenol and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl)acetamide - DFT method","authors":"Richard Rajkumar Siluvairaj, Vallal Perumal Govindasamy, Rajarajan Govindasamy, Periyanayagasamy Vanathu Chinnappan, Thanikachalam Venugopal","doi":"10.5155/eurjchem.15.1.50-70.2498","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.50-70.2498","url":null,"abstract":"Theoretical calculation of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl) phenol (1) and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl) acetamide (2) was studied by DFT/B3LYP/6-311+G(d,p) basis set. The calculated values of geometric structural parameters, Fourier transform infrared spectral data, highest occupied molecular orbital and lowest unoccupied molecular orbital, natural bond orbital, nucleus-independent chemical shifts, Fukui function, polarizability, hyperpolarizability, and UV data of compounds 1 and 2 clearly indicate that substitution of the amino group alters the physical properties of compound 2. The nucleus-independent chemical shift values of the amino-substituted phenyl ring reduces the aromatic character due to the lone pair electron on nitrogen involved in inductive and conjunction effects, as well as due to OH, NH2 and OH, NHCOCH3 in compounds 1 and 2, respectively. The effect of the solvent on different parameters was studied, and it was found that increasing the dielectric constant increased the parameter studied. The stability and planarity of the molecule’s effects on dipole moment, energy, polarizability, and hyperpolarizability were studied extensively.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140358887","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}
引用次数: 0
Ethnobotanical survey and biological activities of plants used for cancer treatment in traditional Senegalese medicine 塞内加尔传统医学中用于治疗癌症的植物的民族植物学调查和生物活性
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.17-24.2501
Khadidiatou Thiam, Fathi Emhemmed, A. Diop, D. Julien-David, Minjie Zhao, Sarr Serigne Omar, B. Ndiaye, Yerim Mbagnick Diop, Eric Marchionni
{"title":"Ethnobotanical survey and biological activities of plants used for cancer treatment in traditional Senegalese medicine","authors":"Khadidiatou Thiam, Fathi Emhemmed, A. Diop, D. Julien-David, Minjie Zhao, Sarr Serigne Omar, B. Ndiaye, Yerim Mbagnick Diop, Eric Marchionni","doi":"10.5155/eurjchem.15.1.17-24.2501","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.17-24.2501","url":null,"abstract":"Female breast cancer is known to be one of the leading causes of death in Senegal. In Senegal, the absence of a national cancer control program, the lack of specialized infrastructure and qualified human resources and the exorbitant cost of care have contributed to the extensive use of traditional medecine, particularly in rural areas. This study aims to inventory the medicinal plants used by these healers and to assess the cytotoxic and antioxidant activities of the most widely used one. Data on healers and their use practices and information on plants were collected through the administration of a structured questionnaire. Based on their citation frequencies during the survey, Antiaris Africana Engler, Hymenocardia Acida Tul. and Halouf Halal (local name) were selected for chemical and biological studies. Their hydroalcoholic extracts were analyzed in terms of antioxidant capacity and cytotoxic effects, again, in the human cancer cell line. The study revealed a total of 65 medicinal plants belonging to 35 different families. The plant parts used by traditional healers are leaves (63.89%), roots (11.11%), bark (15.28%), fruits (2.78%), and others (6.94%). Generally, herbal medicine is prepared as a powder and mixed with water by maceration (55.38%) and administered orally. A. Africana ranked first with a citation frequency of 5.7% and its hydroalcoholic extract had the highest antioxidant activity in TEAC (6533.64±7 μmol ET/g dry plant) and in ORAC (3745.17±4.8 μmol ET/g dry plant) followed by H. Acida in TEAC (3115.6±145 μmol ET/g dry plant) and in ORAC (4105.29±872 μmol ET/g dry plant). The hydroalcoholic extract of A. Africana exhibited the highest cytotoxic activity in MCF-7 (Human mammary) and THP-1 (Human acute monocytic leukemia cell line) but had low activity against HTC-116 (Human carcinoma colorectal) and A-375 (Human skin malignant melanoma). The percentages of proapoptotic cells were, respectively, 68.85±6.22, 58.1±1.90 and 48.58±1.4%. These results provide scientific support for the traditional use of medicinal plants in cancer treatment and constitute a database for biological screening to isolate cytotoxic plant-based molecules.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140361196","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}
引用次数: 0
Facile Heck coupling synthesis and characterization of a novel tris(4-(pyridine-4-vinyl)phenyl)methylsilane tridentate core 新型三(4-(吡啶-4-乙烯基)苯基)甲基硅烷三叉核的简便赫克偶联合成与表征
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.71-73.2505
O. S. Bull, Chioma Don-Lawson
{"title":"Facile Heck coupling synthesis and characterization of a novel tris(4-(pyridine-4-vinyl)phenyl)methylsilane tridentate core","authors":"O. S. Bull, Chioma Don-Lawson","doi":"10.5155/eurjchem.15.1.71-73.2505","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.71-73.2505","url":null,"abstract":"Aromatic rigid ligands with carboxylate, phosphate, or pyridyl terminals are highly important today for application in the manufacturing of metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and other supramolecular structures. Aromatic rigid ligands give rigidity to MOFs and COFs materials. In addition, building units are important in that their judicious selection can result in a 2-D or 3-D framework with moderate or high surface area. Most aromatic linkers are based on carbon centres which are associated with a negative impact on the environment. However, in contrast, silicon-based centres are scarce and benign to the environment, even though they can be prepared facilely via metathesis. Here, we report the facile preparation of a new tris (4-(pyridine-4-vinyl)phenyl) methylsilane using the classical Heck coupling reaction. The bridging ligand was synthesized via the standard Heck coupling of 4-vinylpyridine with tris(4-bromophenyl)(methyl)silane.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140360481","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}
引用次数: 0
Effect of air pollution on plant life in the city of Chittagong, Bangladesh 空气污染对孟加拉国吉大港市植物生命的影响
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.79-86.2511
A.N.M. Jubaer, Mohammed Khorshed Ali, Saiyed Mahmud Tanvir Hassan, Md.Shahidul Islam, Muhammad Mahabub Alam, Sajia Islam, Mohammad Zahirul Islam Talukder, Rubayat Tahrim Sourav
{"title":"Effect of air pollution on plant life in the city of Chittagong, Bangladesh","authors":"A.N.M. Jubaer, Mohammed Khorshed Ali, Saiyed Mahmud Tanvir Hassan, Md.Shahidul Islam, Muhammad Mahabub Alam, Sajia Islam, Mohammad Zahirul Islam Talukder, Rubayat Tahrim Sourav","doi":"10.5155/eurjchem.15.1.79-86.2511","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.79-86.2511","url":null,"abstract":"Bangladesh faces a serious problem with air pollution, which has a negative impact on human health and tree health. Leaf damage, slow development, and decreased photosynthetic activity are just a few of the harmful effects on trees that have been linked to high concentrations of pollutants such as particulate matter, sulfur dioxide, and nitrogen oxides. These consequences affect the aesthetic value of green spaces in addition to interfering with the functions of the ecosystem that trees offer, such as air filtration and carbon sequestration. Given the seriousness of the problem, the present study plan was implemented to evaluate the amount of pollutants such as SOx, NOx, O3, hydrocarbons, particulate matter 2.5, particulate matter 10 and suspended particulate matter in the air in several urban areas of Chittagong and to evaluate the amount of chlorophyll from the leaves of affected and without affected leaves so that it may understand how the photosynthesis process of plants is interrupted by air pollution. 2 Number Gate Circle, Akbarsha Lane Circle, Alongkar Mor Bus Stop, Barik Building Circle, BDR Field Circle, Halishahar Access Road, Artillery Center-North Halishahar, Bangladesh Forest Research Institute and CRB Circle were selected as sampling location based on their heavy traffic and crowdedness. For the analysis of chlorophyll, each plant leaves were collected in three sections such as unaffected, slightly affected, and affected for comparison. The data studied showed that the most polluted zone with particulate matter had a lower chlorophyll concentration in the surrounding tree leaves. This can indicate that particulate matter can hinder photosynthesis reactions.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140359700","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}
引用次数: 0
Synthesis and structural depiction of the isomeric benzimidazole pair and its in-silico anti-SARS-CoV-2 activities 苯并咪唑对异构体的合成、结构描述及其体内抗 SARS-CoV-2 活性
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.39-49.2483
Ananya Debnath, Shreya Mahato, A. De, H. Verma, O. Silakari, Bhaskar Biswas
{"title":"Synthesis and structural depiction of the isomeric benzimidazole pair and its in-silico anti-SARS-CoV-2 activities","authors":"Ananya Debnath, Shreya Mahato, A. De, H. Verma, O. Silakari, Bhaskar Biswas","doi":"10.5155/eurjchem.15.1.39-49.2483","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.39-49.2483","url":null,"abstract":"The present work presents a straightforward synthesis, spectroscopic and structural depiction, and in silico anti-SARS-CoV-2 activity of an isomeric monosubstituted benzimidazole pair, 2-(1H-benzo[d]imidazol-2-yl)-6-methoxyphenol (L1O) and 4-(1H-benzo[d]imidazol-2-yl)-2-methoxyphenol (L1P). The derivatives were synthesized by a coupling of aromatic aldehydes and o-phenylenediamine in ethanol under reflux. Different spectroscopic methods and X-ray structural analysis were employed to characterize the compounds. The crystal structure of L1O reveals that the o-vanillin substituted benzimidazole compound crystallizes in a monoclinic system and adopts a planar geometry. In silico anti-SARS-CoV-2 proficiencies of synthetic derivatives were evaluated against the main protease (Mpro) and nonstructural proteins (nsp2 and nsp7) of SARS-CoV-2. Molecular docking reveals the binding scores for the L1O-Mpro, L1O-nsp2 and L1O-nsp7 complexes as -11.31, -6.06 and -8.13 kcal/mol, respectively, while the binding scores for the L1P-Mpro, L1P-nsp2 and L1P-nsp7 complexes as -10.62, -5.09 and -6.91 kcal/mol, respectively, attributing the excellent conformational stability for both the isomeric benzimidazole derivatives.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140360198","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}
引用次数: 0
4-Carboxyanilinium dihydrogen phosphate monohydrate, an organophosphate adducts of 4-amino benzoic acid: Structural, vibrational, thermal, and computational studies 4-氨基苯甲酸的有机磷加合物--4-羧基苯胺磷酸二氢酯一水合物:结构、振动、热和计算研究
European Journal of Chemistry Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.1-16.2484
Lata Panicker
{"title":"4-Carboxyanilinium dihydrogen phosphate monohydrate, an organophosphate adducts of 4-amino benzoic acid: Structural, vibrational, thermal, and computational studies","authors":"Lata Panicker","doi":"10.5155/eurjchem.15.1.1-16.2484","DOIUrl":"https://doi.org/10.5155/eurjchem.15.1.1-16.2484","url":null,"abstract":"4-Carboxyanilinium dihydrogen phosphate monohydrate (4-CAH2PO4·H2O), an organophosphate adduct, was synthesized and characterized by single-crystal X-ray diffraction, Fourier transform infrared (FTIR), Differential scanning calorimetry (DSC) and computational analysis performed using CrystalExplorer 21, Gaussian 09W and Multiwfn 3.7 software. The complex 4-CAH2PO4·H2O crystallized in the triclinic space group, P-1, with two molecules each of 4-carboxyanilinium (4-CA) cations, H2PO4– anions, and water, respectively, in an asymmetric unit. Crystal data for C7H12NO7P: triclinic, space group P-1, a = 8.5238(2) Å, b = 8.9068(2) Å, c = 14.4976(4) Å, α = 106.456(2)°, β = 90.195(2)°, γ = 92.811(2)°, V = 1054.13(5) Å3, Z = 4, T = 293 K, μ(Cu Kα) = 2.587 mm-1, Dcalc = 1.595 g/cm3, 18182 reflections measured (6.358° ≤ 2Θ ≤ 146.396°), 4149 unique (Rint = 0.1018, Rsigma = 0.0521) which were used in all calculations. The final R1 was 0.0584 (I > 2σ(I)) and wR2 was 0.1712 (all data). The organic layer containing 4-CA cations and the inorganic layer containing phosphate anions and water molecules in 4-CAH2PO4·H2O crystals are connected through a three-dimensional network of strong charge-assisted N–H···O and C-OH···O hydrogen bonds. The fingerprint plot of 4-CAH2PO4·H2O obtained indicated that the most prominent interaction corresponds to the short O···H contact, followed by the H···H and H···C contacts. The intermolecular interaction topology of 4-CAH2PO4·H2O has been quantitatively analyzed. The 4-CAH2PO4·H2O complex was optimized by density functional theory (DFT) with B3LYP/6-31G basis set and the theoretical IR vibrational spectra determined. The noncovalent interaction (NCI) and quantum theory of the atom in the molecule (QTAIM) analysis were done using Multiwfn 3.7 software. 4-CAH2PO4·H2O complex structure and its computational analysis are also compared with that of 4-carboxyanilinium dihydrogen phosphate (4-CAH2PO4).","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140358779","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}
引用次数: 0
Design, synthesis, spectral analysis, and biological evaluation of Schiff bases with a 1,3,4-thiadiazole moiety as an effective inhibitor against bacterial and fungal strains 设计、合成、光谱分析和生物学评价可有效抑制细菌和真菌菌株的 1,3,4-噻二唑分子席夫碱
European Journal of Chemistry Pub Date : 2023-12-31 DOI: 10.5155/eurjchem.14.4.466-472.2468
Sajid Ajit Malak, J. Rajput, Mustakim Sharif
{"title":"Design, synthesis, spectral analysis, and biological evaluation of Schiff bases with a 1,3,4-thiadiazole moiety as an effective inhibitor against bacterial and fungal strains","authors":"Sajid Ajit Malak, J. Rajput, Mustakim Sharif","doi":"10.5155/eurjchem.14.4.466-472.2468","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.466-472.2468","url":null,"abstract":"Many distinct natural and pharmaceutical items include the well-known heterocyclic nucleus 1,3,4-thiadiazole. Ten Schiff bases of 1,3,4-thiadiazole derivatives have been synthesized using equimolar amounts of 5-styryl-1,3,4-thiadiazol-2-amine and substituted acetophenones in the catalytic amount of ethanol. The synthesized derivatives of Schiff's bases were characterized by FT-IR, 1H NMR, 13C NMR, and mass spectroscopy. The 1,3,4-thiadiazole Schiff’s bases (RM-1 to RM-10) were tested for their in vitro antimicrobial activity against Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, Aspergillus niger, Aspergillus fumigatus, Aspergillus flavus using the disc diffusion method. The 1,3,4-thiadiazole Schiff bases showed strong antibacterial activity against bacterial and fungal species, however, their activity was noticeably less effective than that of the evaluated conventional antibiotics.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139130089","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}
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