The objective of this research was to create a 3D-QSAR CoMFA model for a set of twenty-five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and to identify a new potent neuraminidase inhibitor for the treatment of influenza. The statistical parameters of the generated model are excellent: Q2 = 0.708, R2 = 0.997. The external validation results were (r2 0 = 0.922, K= 1.016, R2 pred = 0.674, r2 m= 0.778) indicating that the constructed model has good predictive power. Based on the contour map of the CoMFA model, we were able to propose six novel compounds with higher neuraminidase inhibitory activity than the most active compound. The six proposed molecules were submitted to molecular docking to analyse the bindings formed between the newly designed molecules and the neuraminidase. All of the proposed molecules were found to be more stable on the active site of neuraminidase than the reference molecule (1SJ). SwissADME was used to estimate the pharmacokinetic properties of each proposed molecule, while ProToxII and VEGA QSAR were used to investigate any potential toxicity. Finally, a reaction mechanism for synthesizing the six proposed compounds was described, which could potentially be explored further in the search for novel neuraminidase inhibitors. In conclusion, this study has identified potential candidates for the development of more effective neuraminidase inhibitors for the treatment of influenza.
{"title":"Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors","authors":"Lotfi Bourougaa, Mebarka Ouassaf, Shafi Ullah Khan","doi":"10.17344/acsi.2023.8111","DOIUrl":"https://doi.org/10.17344/acsi.2023.8111","url":null,"abstract":"The objective of this research was to create a 3D-QSAR CoMFA model for a set of twenty-five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and to identify a new potent neuraminidase inhibitor for the treatment of influenza. The statistical parameters of the generated model are excellent: Q2 = 0.708, R2 = 0.997. The external validation results were (r2 0 = 0.922, K= 1.016, R2 pred = 0.674, r2 m= 0.778) indicating that the constructed model has good predictive power. Based on the contour map of the CoMFA model, we were able to propose six novel compounds with higher neuraminidase inhibitory activity than the most active compound. The six proposed molecules were submitted to molecular docking to analyse the bindings formed between the newly designed molecules and the neuraminidase. All of the proposed molecules were found to be more stable on the active site of neuraminidase than the reference molecule (1SJ). SwissADME was used to estimate the pharmacokinetic properties of each proposed molecule, while ProToxII and VEGA QSAR were used to investigate any potential toxicity. Finally, a reaction mechanism for synthesizing the six proposed compounds was described, which could potentially be explored further in the search for novel neuraminidase inhibitors. In conclusion, this study has identified potential candidates for the development of more effective neuraminidase inhibitors for the treatment of influenza.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"39 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136309102","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}
Ramona Maria (Iancu) Cristea, Daniela Maria Șandru
The chemical composition, the antioxidant and antibacterial properties of Artemisia dracunculus L. leaves were examined through the utilization of four solvents for extraction. These solvents included ultrapure water, ethanol, methanol and acetic acid. The values reached for total polyphenols were between 77.2 mg gallic acid equivalent (GAE)/g for the acetic acid extracts and 192.1 mg GAE/g for the methanolic extracts. The total flavonoids were identified at 46.4 mg quercetin equivalent (QE)/g for the acetic acid extracts and 126.4 mg QE/g for the methanolic extracts. The IC50 antioxidant capacity values determined by the 2,2-diphenyl-2-picrylhydrazyl (DPPH) method were between 14.66 μg/mL (acetic acid extracts) and 20.33 μg/mL (methanolic extracts). 23 phenolic compounds were identified using the High Performance Liquid Chromatography (HPLC) method. The methanolic and the aqueous extracts have on very good antibacterial activity on the Staphylococcus aureus 231 and Enterococcus faecalis 428 strains. A. dracunculus L. leaf extracts are rich in a diverse range of valuable active chemical and biological compounds.
{"title":"Investigating the Polyphenolic Profile and the Antioxidant and Antibacterial Activity of Tarragon (Artemisia Dracunculus L) Cultivated in Central Romania","authors":"Ramona Maria (Iancu) Cristea, Daniela Maria Șandru","doi":"10.17344/acsi.2023.8225","DOIUrl":"https://doi.org/10.17344/acsi.2023.8225","url":null,"abstract":"The chemical composition, the antioxidant and antibacterial properties of Artemisia dracunculus L. leaves were examined through the utilization of four solvents for extraction. These solvents included ultrapure water, ethanol, methanol and acetic acid. The values reached for total polyphenols were between 77.2 mg gallic acid equivalent (GAE)/g for the acetic acid extracts and 192.1 mg GAE/g for the methanolic extracts. The total flavonoids were identified at 46.4 mg quercetin equivalent (QE)/g for the acetic acid extracts and 126.4 mg QE/g for the methanolic extracts. The IC50 antioxidant capacity values determined by the 2,2-diphenyl-2-picrylhydrazyl (DPPH) method were between 14.66 μg/mL (acetic acid extracts) and 20.33 μg/mL (methanolic extracts). 23 phenolic compounds were identified using the High Performance Liquid Chromatography (HPLC) method. The methanolic and the aqueous extracts have on very good antibacterial activity on the Staphylococcus aureus 231 and Enterococcus faecalis 428 strains. A. dracunculus L. leaf extracts are rich in a diverse range of valuable active chemical and biological compounds.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136310931","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}
In this research, 15 novel derivatives of the thiazolactone skeleton were synthesized using the Erlenmeyer–Plöchl reaction procedure. Glycine, alanine and leucine amino acids were used to make dithiocarbamate precursor by reacting amino acids with carbon disulfide and benzyl chloride. Obtained benzyl dithiocarbamate underwent thiazolactone formation in the presence of acetic anhydride and then condensed with arylglyoxals as condensing carbonyl group source. Products were characterized using their spectroscopic IR, 1H NMR, and 13C NMR data. In continuation, computational chemistry methods were used to get some information about the products such as structural characteristics, charge distribution, 1H NMR and UV-visible spectra. Results showed that the calculated chemical shifts are in good agreement with experimentally recorded ones. The B3LYP density functional method in conjunction with the 6-311++G(d,p) basis set was used for all calculations.
{"title":"Novel Thiazolactone Derivatives: Synthesis and Quantum Chemical Study","authors":"Behzad Khalili, Niloofar Bakhshi Boroon","doi":"10.17344/acsi.2022.7918","DOIUrl":"https://doi.org/10.17344/acsi.2022.7918","url":null,"abstract":"In this research, 15 novel derivatives of the thiazolactone skeleton were synthesized using the Erlenmeyer–Plöchl reaction procedure. Glycine, alanine and leucine amino acids were used to make dithiocarbamate precursor by reacting amino acids with carbon disulfide and benzyl chloride. Obtained benzyl dithiocarbamate underwent thiazolactone formation in the presence of acetic anhydride and then condensed with arylglyoxals as condensing carbonyl group source. Products were characterized using their spectroscopic IR, 1H NMR, and 13C NMR data. In continuation, computational chemistry methods were used to get some information about the products such as structural characteristics, charge distribution, 1H NMR and UV-visible spectra. Results showed that the calculated chemical shifts are in good agreement with experimentally recorded ones. The B3LYP density functional method in conjunction with the 6-311++G(d,p) basis set was used for all calculations.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136308105","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}
Kun-Zhong Yang, Rong Zou, Wen-Ming Liao, Xiu-Guang Yi, Jin-Bing Zhang
A novel yttrium complex [Y(HIA)3(H2O)2]n·nYCl3 (HIA = isonicotinic acid) has been synthesized via a hydrothermal reaction and characterized by single crystal X-ray diffraction technique. The title complex features a one-dimensional (1-D) chain-like structure. A solid state photoluminescence measurement revealed that there is one strong emission peak at 487 nm. These peak can be assigned to the characteristic electronic transition and stacking effect inside the ligand. The title complex shows CIE (Commission Internationale de I’ Éclairage) chromaticity coordinates in the blue region (0.1049, 0.1221). At the same time, the title complex has a wide band gap of 2.03 eV, which was revealed by a solid-state UV/Vis diffuse reflection experiment.
通过水热反应合成了一种新型钇配合物[Y(HIA)3(H2O)2]n·nYCl3 (HIA =异烟酸)，并用单晶x射线衍射技术对其进行了表征。标题复合物具有一维(1-D)链状结构。固态光致发光测量表明，在487nm处存在一个强发射峰。这些峰可以归因于配体内部的特征性电子跃迁和叠加效应。标题复合物显示了CIE (Commission Internationale de I ' Éclairage)在蓝色区域的色度坐标(0.1049,0.1221)。同时，标题配合物具有2.03 eV的宽禁带，这是由固态UV/Vis漫反射实验揭示的。
{"title":"Preparation, Structure, Characterization and Properties of a Novel [Y(HIA)3(H2O)2]n · nYCl3 (HIA = Isonicotinic Acid)","authors":"Kun-Zhong Yang, Rong Zou, Wen-Ming Liao, Xiu-Guang Yi, Jin-Bing Zhang","doi":"10.17344/acsi.2023.8005","DOIUrl":"https://doi.org/10.17344/acsi.2023.8005","url":null,"abstract":"A novel yttrium complex [Y(HIA)3(H2O)2]n·nYCl3 (HIA = isonicotinic acid) has been synthesized via a hydrothermal reaction and characterized by single crystal X-ray diffraction technique. The title complex features a one-dimensional (1-D) chain-like structure. A solid state photoluminescence measurement revealed that there is one strong emission peak at 487 nm. These peak can be assigned to the characteristic electronic transition and stacking effect inside the ligand. The title complex shows CIE (Commission Internationale de I’ Éclairage) chromaticity coordinates in the blue region (0.1049, 0.1221). At the same time, the title complex has a wide band gap of 2.03 eV, which was revealed by a solid-state UV/Vis diffuse reflection experiment.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"99 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136309104","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}
A dinuclear zinc complex [Zn2L2] (1), and four mononuclear zinc complexes [ZnBr2(LH)2] (2), [ZnCl2(LH)2] (3), [Zn(LH)2(NCS)2] (4) and [ZnI(CH3OH)L] (5), have been prepared from the Schiff base 5-bromo-2-((cyclohexylimino) methyl)phenol (HL) by microwave irradiation method. All the zinc complexes were characterized by CHN elemental analyses, infrared and electronic spectra. Structures of the complexes were further studied by single crystal X-ray determination, which reveals that all the zinc atoms in the complexes are in tetrahedral geometry. The halide and pseudohalide anions are preferred co-ligands in the preparation of such complexes with binary ligands. The biological activity of the complexes on the bacterial strains Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa and Escherichia coli was evaluated. The complexes bearing halide and pseudohalide ligands show effective activities on the bacteria strains.
{"title":"Microwave-Assisted Synthesis, Characterization, Crystal Structures and Antibacterial Activities of Zinc Complexes Derived from 5–Bromo-2-((cyclohexylimino)methyl)phenol","authors":"Wei-Guang Zhang","doi":"10.17344/acsi.2023.8144","DOIUrl":"https://doi.org/10.17344/acsi.2023.8144","url":null,"abstract":"A dinuclear zinc complex [Zn2L2] (1), and four mononuclear zinc complexes [ZnBr2(LH)2] (2), [ZnCl2(LH)2] (3), [Zn(LH)2(NCS)2] (4) and [ZnI(CH3OH)L] (5), have been prepared from the Schiff base 5-bromo-2-((cyclohexylimino) methyl)phenol (HL) by microwave irradiation method. All the zinc complexes were characterized by CHN elemental analyses, infrared and electronic spectra. Structures of the complexes were further studied by single crystal X-ray determination, which reveals that all the zinc atoms in the complexes are in tetrahedral geometry. The halide and pseudohalide anions are preferred co-ligands in the preparation of such complexes with binary ligands. The biological activity of the complexes on the bacterial strains Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa and Escherichia coli was evaluated. The complexes bearing halide and pseudohalide ligands show effective activities on the bacteria strains.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136308107","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}
Alma Salkić, Biljana Otašević, Marija Rašević, Mira Zečević
A selective eco-friendly micellar HPLC method was developed for investigation of moxifloxacin and related compounds in the presence of its degradation products. Central composite design was used to optimize the experimental conditions. The proposed method is based on isocratic elution on a C18 column using 92.5% (v/v) biodegradable aqueous mobile phase containing 0.01 M sodium dihydrogen phosphate, 0.15 M sodium dodecyl sulfate (SDS) and 0.5% triethylamine (v/v) with a pH of 3.5 and 7.5% isopropanol (v/v) as eco- friendly organic solvent. The flow rate and injection volume were 0.6 ml/min and 5 μl, respectively. Experiments were performed at a temperature of 60 °C and detection was performed at 295 nm. The optimized method was validated. The method was found to be suitable for the quantification of moxifloxacin and its related compounds in moxifloxacin drug substance. The Green Analytical Procedure Index (GAPI) proves the superiority of the developed method against other reported methods.
{"title":"Micellar Liquid Chromatographic Method for Determination of Moxifloxacin and its Impurities","authors":"Alma Salkić, Biljana Otašević, Marija Rašević, Mira Zečević","doi":"10.17344/acsi.2023.8022","DOIUrl":"https://doi.org/10.17344/acsi.2023.8022","url":null,"abstract":"A selective eco-friendly micellar HPLC method was developed for investigation of moxifloxacin and related compounds in the presence of its degradation products. Central composite design was used to optimize the experimental conditions. The proposed method is based on isocratic elution on a C18 column using 92.5% (v/v) biodegradable aqueous mobile phase containing 0.01 M sodium dihydrogen phosphate, 0.15 M sodium dodecyl sulfate (SDS) and 0.5% triethylamine (v/v) with a pH of 3.5 and 7.5% isopropanol (v/v) as eco- friendly organic solvent. The flow rate and injection volume were 0.6 ml/min and 5 μl, respectively. Experiments were performed at a temperature of 60 °C and detection was performed at 295 nm. The optimized method was validated. The method was found to be suitable for the quantification of moxifloxacin and its related compounds in moxifloxacin drug substance. The Green Analytical Procedure Index (GAPI) proves the superiority of the developed method against other reported methods.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136308109","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}
Coumarin is classified as one of interesting therapeutic starting research points to obtain remarkable compounds with high efficacy. So, during this research, new 2-iminochromene derivatives bearing coumarin moiety were synthesized. At first, cyanoacetohydrazone of 3-acetylcoumarin was prepared and used as the starting material. The 2-iminochromene derivatives were synthesized through the ring closure of cyanoacetohydrazone derivative with 4-hydroxysalicylaldehyde, 5-aryldiazosalicylaldehydes, 2-hydroxynaphthaldehyde and 7-hydroxychromone-6-carboxaldehyde derivative. All of the newly synthesized coumarin derivatives were obtained in excellent yields; so, the new synthesized coumarin derivatives will participate in the enrichment of the chemical libraries.
{"title":"Synthesis of New Coumarin Scaffold Bearing 2-Iminochromene Moiety","authors":"Reem A. K. Al-Harbi","doi":"10.17344/acsi.2023.8016","DOIUrl":"https://doi.org/10.17344/acsi.2023.8016","url":null,"abstract":"Coumarin is classified as one of interesting therapeutic starting research points to obtain remarkable compounds with high efficacy. So, during this research, new 2-iminochromene derivatives bearing coumarin moiety were synthesized. At first, cyanoacetohydrazone of 3-acetylcoumarin was prepared and used as the starting material. The 2-iminochromene derivatives were synthesized through the ring closure of cyanoacetohydrazone derivative with 4-hydroxysalicylaldehyde, 5-aryldiazosalicylaldehydes, 2-hydroxynaphthaldehyde and 7-hydroxychromone-6-carboxaldehyde derivative. All of the newly synthesized coumarin derivatives were obtained in excellent yields; so, the new synthesized coumarin derivatives will participate in the enrichment of the chemical libraries.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"23 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136308114","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}
Pelin Eroğlu, Mehmet Ulas Civaner, Selda Doğan Çalhan, M. Ulger, Riza Binzet
The Onosma L. (Lithospermae, Boraginaceae) genus contains many plant species with therapeutic properties due to its rich phytochemicals. Onosma mutabilis Boiss. & Hausskn. ex Boiss. (O. mutabilis) is the species for which there is not enough information on its characteristics. Objective: The total phenolic content, antioxidant activity, possible bioactive compounds, and antibacterial activities of ethanolic extracts of leaf, stem, root, and flower parts of endemic O. mutabilis were investigated. Conclusions: The total phenolic content of all O. mutabilis extracts was in the range of 9.2–31 mg gallic acid equivalent (GAE)/g of extract. According to the results of antioxidant activity, the IC50 antioxidant capacity values determined by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) method were between 4.39–29 μg/mL, while the equivalent trolox antioxidant activity determined by the cupric reducing antioxidant values (CUPRAC) was 0.45–0.78 mmol of trolox equivalents (TE)/g of extract. Bioactive compounds have been analysed using gas chromatography coupled with mass spectrometry (GC/MS) and were found to contain 29 different chemical components. All plant extracts tested showed effective antibacterial activity against A. baumannii (ATCC 02026) (62.5 μg/mL MIC value) when compared to the reference drug Ampicillin (125 μg/mL).
{"title":"Potential Biochemical Properties of Endemic Onosma mutabilis","authors":"Pelin Eroğlu, Mehmet Ulas Civaner, Selda Doğan Çalhan, M. Ulger, Riza Binzet","doi":"10.17344/acsi.2023.7998","DOIUrl":"https://doi.org/10.17344/acsi.2023.7998","url":null,"abstract":"The Onosma L. (Lithospermae, Boraginaceae) genus contains many plant species with therapeutic properties due to its rich phytochemicals. Onosma mutabilis Boiss. & Hausskn. ex Boiss. (O. mutabilis) is the species for which there is not enough information on its characteristics. Objective: The total phenolic content, antioxidant activity, possible bioactive compounds, and antibacterial activities of ethanolic extracts of leaf, stem, root, and flower parts of endemic O. mutabilis were investigated. Conclusions: The total phenolic content of all O. mutabilis extracts was in the range of 9.2–31 mg gallic acid equivalent (GAE)/g of extract. According to the results of antioxidant activity, the IC50 antioxidant capacity values determined by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) method were between 4.39–29 μg/mL, while the equivalent trolox antioxidant activity determined by the cupric reducing antioxidant values (CUPRAC) was 0.45–0.78 mmol of trolox equivalents (TE)/g of extract. Bioactive compounds have been analysed using gas chromatography coupled with mass spectrometry (GC/MS) and were found to contain 29 different chemical components. All plant extracts tested showed effective antibacterial activity against A. baumannii (ATCC 02026) (62.5 μg/mL MIC value) when compared to the reference drug Ampicillin (125 μg/mL).","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"1 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41555971","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}
G. Apostolescu, D. Popescu, O. Botoran, D. Șandru, N. A. Şuțan, J. Neamțu
Stachys officinalis L., Stachys palustris L., Stachys sylvatica L. (Lamiaceae) are widely used as herbal remedies. In this study, comparative assessment of the phenolic acids, flavonoids, anthocyanin, and tannins content, together with antioxidant activity of the extracts obtained from flowers, leaves and stems was performed. Phenolic acids determined by the HPLC method reached highest values in flower extract of S. palustris, stem extract of S. officinalis, and leaf extracts of S. sylvatica. Flavonoids were found at values exceeding 100 mg quercetin equivalents (QE)/g dry weights in all three species, based on the spectrophotometric method. Anthocyanins were detectable only in extracts from flowers. S. officinalis stood out for the highest content of anthocyanins and tannins. Antioxidant activity was present in all three species studied, with S. palustris standing out for the most intense ferric reducing antioxidant power. The results obtained lead to the validation of applicability of these plants for curative and food purposes, given their variety and richness in bioactive compounds and antioxidants.
{"title":"Chemical and Antioxidant Profile of Hydroalcoholic Extracts of Stachys Officinalis L., Stachys Palustris L., Stachys Sylvatica L. from Romania","authors":"G. Apostolescu, D. Popescu, O. Botoran, D. Șandru, N. A. Şuțan, J. Neamțu","doi":"10.17344/acsi.2023.8046","DOIUrl":"https://doi.org/10.17344/acsi.2023.8046","url":null,"abstract":"Stachys officinalis L., Stachys palustris L., Stachys sylvatica L. (Lamiaceae) are widely used as herbal remedies. In this study, comparative assessment of the phenolic acids, flavonoids, anthocyanin, and tannins content, together with antioxidant activity of the extracts obtained from flowers, leaves and stems was performed. Phenolic acids determined by the HPLC method reached highest values in flower extract of S. palustris, stem extract of S. officinalis, and leaf extracts of S. sylvatica. Flavonoids were found at values exceeding 100 mg quercetin equivalents (QE)/g dry weights in all three species, based on the spectrophotometric method. Anthocyanins were detectable only in extracts from flowers. S. officinalis stood out for the highest content of anthocyanins and tannins. Antioxidant activity was present in all three species studied, with S. palustris standing out for the most intense ferric reducing antioxidant power. The results obtained lead to the validation of applicability of these plants for curative and food purposes, given their variety and richness in bioactive compounds and antioxidants.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44429447","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}
H. Muğlu, Hasan Yakan, Ghaith Alabed Ibrayke Elefkhakry, Ergin Murat Altuner, M. Çavuş
New bis-1,3,4-thiadiazoles 1–7 were obtained by the reaction of fumaric acid and N-(alkyl/aryl/cyclic)thiosemicarbazides in the presence of phosphorous oxychloride. The structures of all compounds were elucidated by FT-IR, 1H NMR, and 13C NMR and elemental analysis. Antibacterial activity of the compounds was studied for eight selected bacteria. Compounds 2–7 exhibited effect on Klebsiella pneumoniae. However, none of the compounds effect on Pseudomonas aeruginosa, Staphylococcus epidermidis, Salmonella enterica serovar Kentucky, Serratia marcescens. Self-consistent reaction force (SCRF) calculations were performed in DMSO medium to examine solvent energies using CPCM and SMD models. 6-31G(d) and 6-311++G(2d,2p) basis sets were used for DFT calculations. Besides electronic parameters such as electronegativity, electrophilicity and spectroscopic examinations of the compounds, QTAIM, local electron affinities, and Fukui analyses were also performed. Theoretical approaches supporting the experimental observations revealed that compounds containing aromatic and cyclic groups exhibit stronger antibacterial behavior than compounds containing aliphatic groups.
{"title":"New Bis-1,3,4-Thiadiazoles Based on Fumaric Acid: Preparation, Structure Elucidation, Antibacterial Activities, and Quantum-Chemical Studies","authors":"H. Muğlu, Hasan Yakan, Ghaith Alabed Ibrayke Elefkhakry, Ergin Murat Altuner, M. Çavuş","doi":"10.17344/acsi.2022.7822","DOIUrl":"https://doi.org/10.17344/acsi.2022.7822","url":null,"abstract":"New bis-1,3,4-thiadiazoles 1–7 were obtained by the reaction of fumaric acid and N-(alkyl/aryl/cyclic)thiosemicarbazides in the presence of phosphorous oxychloride. The structures of all compounds were elucidated by FT-IR, 1H NMR, and 13C NMR and elemental analysis. Antibacterial activity of the compounds was studied for eight selected bacteria. Compounds 2–7 exhibited effect on Klebsiella pneumoniae. However, none of the compounds effect on Pseudomonas aeruginosa, Staphylococcus epidermidis, Salmonella enterica serovar Kentucky, Serratia marcescens. Self-consistent reaction force (SCRF) calculations were performed in DMSO medium to examine solvent energies using CPCM and SMD models. 6-31G(d) and 6-311++G(2d,2p) basis sets were used for DFT calculations. Besides electronic parameters such as electronegativity, electrophilicity and spectroscopic examinations of the compounds, QTAIM, local electron affinities, and Fukui analyses were also performed. Theoretical approaches supporting the experimental observations revealed that compounds containing aromatic and cyclic groups exhibit stronger antibacterial behavior than compounds containing aliphatic groups.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46589198","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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