Mohadeseh Karbasi, P. Salehi, A. Aliahmadi, M. Bararjanian, F. Zandi
New N-substituted ?-aminonitrile derivatives from menthol were synthesized by consecutive succinic ester formation, propargylation, 1,3-dipolar Huisgen cycloaddition and Strecker reaction. The structures of the synthesized compounds were confirmed by diverse spectroscopic techniques including 1HNMR, 13C-NMR, ESI-MS, and IR. The novel synthesized compounds were evaluated for their in vitro antibacterial activities against Staphylococcus aureus as Gram-positive and Escherichia coli as Gram-negative bacteria. These compounds demonstrated a strong inhibitory effect against S. aureus with the minimum inhibitory concentration (MIC) values ranged from 32-128 ?g mL-1. Derivatives 6a2, 6b1, 6b4, and 6b5 with a MIC value of 32 ?g mL-1 exhibited the best inhibitory effects.
以薄荷醇为原料，通过丁二酯生成、丙基化、1,3-偶极Huisgen环加成和Strecker反应，合成了n -取代-氨基腈衍生物。合成化合物的结构通过1HNMR、13C-NMR、ESI-MS和IR等多种光谱技术得到了证实。新合成的化合物对革兰氏阳性金黄色葡萄球菌和革兰氏阴性大肠杆菌的体外抗菌活性进行了评价。这些化合物对金黄色葡萄球菌具有较强的抑制作用，最小抑制浓度(MIC)为32 ~ 128 μ g mL-1。衍生物6a2、6b1、6b4和6b5的MIC值为32 μ g mL-1，抑制效果最好。
{"title":"Synthesis of novel menthol derivatives containing 1,2,3-triazole group and their in vitro antibacterial activities","authors":"Mohadeseh Karbasi, P. Salehi, A. Aliahmadi, M. Bararjanian, F. Zandi","doi":"10.2298/jsc220813006k","DOIUrl":"https://doi.org/10.2298/jsc220813006k","url":null,"abstract":"New N-substituted ?-aminonitrile derivatives from menthol were synthesized by consecutive succinic ester formation, propargylation, 1,3-dipolar Huisgen cycloaddition and Strecker reaction. The structures of the synthesized compounds were confirmed by diverse spectroscopic techniques including 1HNMR, 13C-NMR, ESI-MS, and IR. The novel synthesized compounds were evaluated for their in vitro antibacterial activities against Staphylococcus aureus as Gram-positive and Escherichia coli as Gram-negative bacteria. These compounds demonstrated a strong inhibitory effect against S. aureus with the minimum inhibitory concentration (MIC) values ranged from 32-128 ?g mL-1. Derivatives 6a2, 6b1, 6b4, and 6b5 with a MIC value of 32 ?g mL-1 exhibited the best inhibitory effects.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68515283","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}
The electrical conductivity of LiCl-GdCl3 molten systems with the gadolinium chloride additions ranging from 0 to 23 mol% was measured depending on both the temperature and concentration of GdCl3. The molar electrical conductivity of the molten GdCl3-LiCl system is calculated taking into account the assumption of additivity of the molar volume of the mixture. The obtained temperature dependencies can be approximated by Arrhenius-type equation. The effective activation energy Ea increased with the GdCl3 content. The liquidus temperatures of the studied systems were determined by differential scanning calorimetry. The high-temperature Raman spectra of LiCl-GdCl3 chloride melts were recorded. In addition, the electrical conductivity of 0.77LiCl-0.23GdCl3 molten system with 1 mol% of Gd2O3 was measured. The investigation demonstrates that the addition of gadolinium oxide results in a decrease of the electrical conductivity of the chloride molten system and growth of its liquidus temperature
{"title":"Electrical conductivity of GdCl3-LiCl and GdCl3-LiCl-Gd2O3 molten systems","authors":"E. Nikolaeva, I. Zakiryanova, A. Bovet, I. Korzun","doi":"10.2298/jsc230131051n","DOIUrl":"https://doi.org/10.2298/jsc230131051n","url":null,"abstract":"The electrical conductivity of LiCl-GdCl3 molten systems with the gadolinium chloride additions ranging from 0 to 23 mol% was measured depending on both the temperature and concentration of GdCl3. The molar electrical conductivity of the molten GdCl3-LiCl system is calculated taking into account the assumption of additivity of the molar volume of the mixture. The obtained temperature dependencies can be approximated by Arrhenius-type equation. The effective activation energy Ea increased with the GdCl3 content. The liquidus temperatures of the studied systems were determined by differential scanning calorimetry. The high-temperature Raman spectra of LiCl-GdCl3 chloride melts were recorded. In addition, the electrical conductivity of 0.77LiCl-0.23GdCl3 molten system with 1 mol% of Gd2O3 was measured. The investigation demonstrates that the addition of gadolinium oxide results in a decrease of the electrical conductivity of the chloride molten system and growth of its liquidus temperature","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68516835","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}
The present study aimed to evaluate the chemical characterization and antimutagenic potential of propolis extracted in three different solvents (etanol, polyethylene glycol and water). The chemical characterizations of different extracts of propolis were identified using HPLC-DAD and LC-MS/MS and polyethylene glycol extract of propolis were found to be richer than the etanolic and water extracts of propolis in terms of chemical composition. In addition, the antimutagenic activities of propolis extracts were determined using Ames assay. Three concentrations (3, 1.5 and 0.75 mg plate-1) of ethanolic and polyethylene glycol extracts of propolis; (0.3, 0.15 and 0.075 mg plate-1) of water extract of propolis were used as active materials. Propolis extracted in three different solvents indicated strong antimutagenic activity against both 4-nitro-o-phenylendiamine and sodium azide mutagens in the S.typhimurium TA98 and 100 strains at all concentrations. Ethanolic extract of propolis had the highest inhibition rates for both bacterial strains and these rates were 98.94% and 97.37% for TA98 and TA100, respectively. The inhibition rates of polyethylene glycol extract of propolis ranged from 68.27% to 98.94%. Moreover, it was determined that water extract of propolis had the lowest inhibition rates, which were 56.86% and 55.35% for TA98 and TA100, respectively. The toxicological safety of natural products such as propolis has gained great importance due to extensive usage.
{"title":"Comparative study of chemical composition and the antimutagenic activity of propolis extracts obtained by means of various solvents","authors":"P. Rasgele, Nisa Sipahi, G. Yilmaz","doi":"10.2298/jsc230217027r","DOIUrl":"https://doi.org/10.2298/jsc230217027r","url":null,"abstract":"The present study aimed to evaluate the chemical characterization and antimutagenic potential of propolis extracted in three different solvents (etanol, polyethylene glycol and water). The chemical characterizations of different extracts of propolis were identified using HPLC-DAD and LC-MS/MS and polyethylene glycol extract of propolis were found to be richer than the etanolic and water extracts of propolis in terms of chemical composition. In addition, the antimutagenic activities of propolis extracts were determined using Ames assay. Three concentrations (3, 1.5 and 0.75 mg plate-1) of ethanolic and polyethylene glycol extracts of propolis; (0.3, 0.15 and 0.075 mg plate-1) of water extract of propolis were used as active materials. Propolis extracted in three different solvents indicated strong antimutagenic activity against both 4-nitro-o-phenylendiamine and sodium azide mutagens in the S.typhimurium TA98 and 100 strains at all concentrations. Ethanolic extract of propolis had the highest inhibition rates for both bacterial strains and these rates were 98.94% and 97.37% for TA98 and TA100, respectively. The inhibition rates of polyethylene glycol extract of propolis ranged from 68.27% to 98.94%. Moreover, it was determined that water extract of propolis had the lowest inhibition rates, which were 56.86% and 55.35% for TA98 and TA100, respectively. The toxicological safety of natural products such as propolis has gained great importance due to extensive usage.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517007","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}
S. Ejaz, Mubashira Aziz, Ammara Fayyaz, Tanveer A. Wani, Seema Zargar
Molecular docking is a promising and reliable technology for the purpose of discovering lead compounds via virtual screening. In addition to allowing for the testing of a large number of compounds, it also allows for the determination of how the selected compounds inhibit the targeted protein/receptor based on the scoring function and ranking. Because selective cholinesterase and monoamine oxidase inhibitors play a critical role in the treatment of Alzheimer's disease, this research focuses on elucidating the mechanism of binding interactions of a few quinolone derivatives within the active sites of cholinesterase (acetyl-cholinesterase (AChE) and butyrylcholinesterase (BChE) and monoamine oxidase (MAO) (monoamine oxidase A &B). As a result of these discoveries, it is possible that the newly identified inhibitors will be used as lead compounds in the development of novel enzyme inhibitors for the treatment of specific diseases, hence enabling the development of novel therapeutic approaches
{"title":"Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase’s and monoamine oxidases: Novel target for the treatment of Alzheimer’s disease","authors":"S. Ejaz, Mubashira Aziz, Ammara Fayyaz, Tanveer A. Wani, Seema Zargar","doi":"10.2298/jsc230307050e","DOIUrl":"https://doi.org/10.2298/jsc230307050e","url":null,"abstract":"Molecular docking is a promising and reliable technology for the purpose of discovering lead compounds via virtual screening. In addition to allowing for the testing of a large number of compounds, it also allows for the determination of how the selected compounds inhibit the targeted protein/receptor based on the scoring function and ranking. Because selective cholinesterase and monoamine oxidase inhibitors play a critical role in the treatment of Alzheimer's disease, this research focuses on elucidating the mechanism of binding interactions of a few quinolone derivatives within the active sites of cholinesterase (acetyl-cholinesterase (AChE) and butyrylcholinesterase (BChE) and monoamine oxidase (MAO) (monoamine oxidase A &B). As a result of these discoveries, it is possible that the newly identified inhibitors will be used as lead compounds in the development of novel enzyme inhibitors for the treatment of specific diseases, hence enabling the development of novel therapeutic approaches","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517071","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}
Marina Simovic-Pavlovic, Maja C. Pagnacco, D. Mara, A. Radulovic, B. Bokic, D. Vasiljević, B. Kolarić
The material's size and shape influence its physical, chemical, and mechanical properties. This study describes an investigation of natural photonic structure of the butterfly?s wing, mainly composed of chitin. The effect of corrugations at the nanoscale on material's optical response is unambiguously revealed in presented thermal measurements. Furthermore, the presented study shows the possibility of exploiting holography to monitor dynamics in situ.
{"title":"Thermal investigation of material derived from the species apatura iris","authors":"Marina Simovic-Pavlovic, Maja C. Pagnacco, D. Mara, A. Radulovic, B. Bokic, D. Vasiljević, B. Kolarić","doi":"10.2298/jsc230327042p","DOIUrl":"https://doi.org/10.2298/jsc230327042p","url":null,"abstract":"The material's size and shape influence its physical, chemical, and mechanical properties. This study describes an investigation of natural photonic structure of the butterfly?s wing, mainly composed of chitin. The effect of corrugations at the nanoscale on material's optical response is unambiguously revealed in presented thermal measurements. Furthermore, the presented study shows the possibility of exploiting holography to monitor dynamics in situ.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517328","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}
Bacterial strains D11, E1 and E2 isolated from petroleum-contaminated soils were found to be members of Acinetobacter genus revealed by 16S rRNA gene sequence analysis and phenotypic characteristics. After incubation for 5 days, about 43%, 9% and 12% of total petroleum hydrocarbons of crude oil were degraded by strains D11, E1 and E2, respectively, determined by GC-MS analysis. Moreover, about 70% and 76% of single hydrocarbon hexadecane was degraded by the strains D11 and E1 after 3 days of short incubation time, respectively, while the strain E2 degraded about 48% of single hydrocarbon pentadecane. By using PCR-based method, gene sequences of the strains D11 and E2 were shown similarity to alkane 1-monooxygenases from Acinetobacter sp. BUU8 alkM with 93.06% and 92.72%, respectively, while the sequence similarity of strain E1 was 95.84% to Acinetobacter sp.826659. The present study of hydrocarbon biodegradation by Acinetobacter strains may provide a good advantage in bioremediation process.
{"title":"PCR-based detection of alkane monooxygenase genes in the hydrocarbon and crude oil-degrading Acinetobacter strains from petroleum-contaminated soils","authors":"A. Eren, F. Bekler, K. Güven","doi":"10.2298/jsc230707053e","DOIUrl":"https://doi.org/10.2298/jsc230707053e","url":null,"abstract":"Bacterial strains D11, E1 and E2 isolated from petroleum-contaminated soils were found to be members of Acinetobacter genus revealed by 16S rRNA gene sequence analysis and phenotypic characteristics. After incubation for 5 days, about 43%, 9% and 12% of total petroleum hydrocarbons of crude oil were degraded by strains D11, E1 and E2, respectively, determined by GC-MS analysis. Moreover, about 70% and 76% of single hydrocarbon hexadecane was degraded by the strains D11 and E1 after 3 days of short incubation time, respectively, while the strain E2 degraded about 48% of single hydrocarbon pentadecane. By using PCR-based method, gene sequences of the strains D11 and E2 were shown similarity to alkane 1-monooxygenases from Acinetobacter sp. BUU8 alkM with 93.06% and 92.72%, respectively, while the sequence similarity of strain E1 was 95.84% to Acinetobacter sp.826659. The present study of hydrocarbon biodegradation by Acinetobacter strains may provide a good advantage in bioremediation process.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517540","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}
Sladjana Stajčić, L. Pezo, G. Ćetković, J. Čanadanović-Brunet, A. Mandić, V. Tumbas-Saponjac, Jelena J Vulić, Vanja Travičić, M. Belović
In this study, for the preparation of dried pumpkin waste, freeze-drying and oven-drying (at 50?C and 65?C) were applied. Effect of drying methods on physical properties (moisture content, water activity, hygroscopicity, water solubility, bulk and tapped density, flowability and colour), content of bioactive compounds (carotenoids and phenolics) and antioxidant activity was investigated. Also, influence of one-year storage at -20?C on the bioactive compounds content and antioxidant activity of dried pumpkin waste was examined. Results indicated that drying method showed a significant impact on the investigated characteristics. Bioactive compounds content and antioxidant activity by DPPH test of freeze-dried were higher than of oven-dried pumpkin waste, while higher antioxidant activity in reducing power assay was determined by oven-dried pumpkin waste. An artificial neural network model was developed, for the anticipation of antioxidant activity according to bioactive compounds content (phenolics and carotenoids), in oven-dried (at 50?C and 65?C) and in freeze-dried pumpkin waste after one-year storage. These models showed good prediction properties (the r2 value during training cycle for output variables was 0.999). It was demonstrated that pumpkin waste is potentially an important source of bioactive compounds, which can be used after extraction in suitable forms in the development of functional food products.
{"title":"Antioxidant activity according to bioactive compounds content in dried pumpkin waste","authors":"Sladjana Stajčić, L. Pezo, G. Ćetković, J. Čanadanović-Brunet, A. Mandić, V. Tumbas-Saponjac, Jelena J Vulić, Vanja Travičić, M. Belović","doi":"10.2298/jsc230517043s","DOIUrl":"https://doi.org/10.2298/jsc230517043s","url":null,"abstract":"In this study, for the preparation of dried pumpkin waste, freeze-drying and oven-drying (at 50?C and 65?C) were applied. Effect of drying methods on physical properties (moisture content, water activity, hygroscopicity, water solubility, bulk and tapped density, flowability and colour), content of bioactive compounds (carotenoids and phenolics) and antioxidant activity was investigated. Also, influence of one-year storage at -20?C on the bioactive compounds content and antioxidant activity of dried pumpkin waste was examined. Results indicated that drying method showed a significant impact on the investigated characteristics. Bioactive compounds content and antioxidant activity by DPPH test of freeze-dried were higher than of oven-dried pumpkin waste, while higher antioxidant activity in reducing power assay was determined by oven-dried pumpkin waste. An artificial neural network model was developed, for the anticipation of antioxidant activity according to bioactive compounds content (phenolics and carotenoids), in oven-dried (at 50?C and 65?C) and in freeze-dried pumpkin waste after one-year storage. These models showed good prediction properties (the r2 value during training cycle for output variables was 0.999). It was demonstrated that pumpkin waste is potentially an important source of bioactive compounds, which can be used after extraction in suitable forms in the development of functional food products.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517710","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}
Mohammad Rashid, Md. Athar, Afzal Hussain, Norah Almadani, Ashfaq Hussain
The present study was based on an exploration of NCI database for searching specific CDK-7 kinase inhibitor by HTVS, SP, XP, molecular docking, molecular dynamic simulation, and ADMET evaluation. The best CDK-7 kinase inhibitors (NCI613391, NCI169676, NCI281246, NCI339580) were identified via NCI database screening. The stability of binding interaction between receptor protein and protein-ligand complex of potent finding compounds (NCI613391) further confirmed by dynamics simulations and MM-GBSA. The RMSD value of receptor and receptor-ligand complexes was analyzed, and it revealed the stability of binding interactions and remained stable throughout the simulation. The RMSF values and gyration radius of the unbound receptor and backbone atoms of the complex were found to be equal, which indicates that the drug molecule inside the CDK7 receptor is also stable. The study of MM-GBSA data also revealed stronger binding interactions of ligands to CDK7 receptors. With the exception of NCI169676, all compounds were shown to be substrates for CYP450 2D6, CYP450 3A4, inhibitors of CYP450 2C9, and non-inhibitors of p-glycoprotein. All compounds were qualified and found suitable to be as drug-likeness according to the Lipinski rule, Ghose filter, MDDR like rule, and CMC-like rule. The compound (NCI613391) was exhibited human intestinal absorption (76.08%), and display negative AMES and T.E.S.T (US-EPA) toxicity with OSIRIS property and found to be a promising CDK-7 kinase inhibitor and its efficacy may be further explored in clinical trials.
{"title":"A recent tactic for searching CDK-7 kinase inhibitor by NCI database screening","authors":"Mohammad Rashid, Md. Athar, Afzal Hussain, Norah Almadani, Ashfaq Hussain","doi":"10.2298/jsc230624083r","DOIUrl":"https://doi.org/10.2298/jsc230624083r","url":null,"abstract":"The present study was based on an exploration of NCI database for searching specific CDK-7 kinase inhibitor by HTVS, SP, XP, molecular docking, molecular dynamic simulation, and ADMET evaluation. The best CDK-7 kinase inhibitors (NCI613391, NCI169676, NCI281246, NCI339580) were identified via NCI database screening. The stability of binding interaction between receptor protein and protein-ligand complex of potent finding compounds (NCI613391) further confirmed by dynamics simulations and MM-GBSA. The RMSD value of receptor and receptor-ligand complexes was analyzed, and it revealed the stability of binding interactions and remained stable throughout the simulation. The RMSF values and gyration radius of the unbound receptor and backbone atoms of the complex were found to be equal, which indicates that the drug molecule inside the CDK7 receptor is also stable. The study of MM-GBSA data also revealed stronger binding interactions of ligands to CDK7 receptors. With the exception of NCI169676, all compounds were shown to be substrates for CYP450 2D6, CYP450 3A4, inhibitors of CYP450 2C9, and non-inhibitors of p-glycoprotein. All compounds were qualified and found suitable to be as drug-likeness according to the Lipinski rule, Ghose filter, MDDR like rule, and CMC-like rule. The compound (NCI613391) was exhibited human intestinal absorption (76.08%), and display negative AMES and T.E.S.T (US-EPA) toxicity with OSIRIS property and found to be a promising CDK-7 kinase inhibitor and its efficacy may be further explored in clinical trials.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135263181","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}
Thomas Eichhorn, Dusan Dimic, Zoran Markovic, Goran Kaludjerovic
Ruthenium complexes have gained significant attention due to ruthenium similarity to iron, lower toxicity, and higher anticancer effectiveness than other compounds. In this contribution, five new isonicotinate-polyethylene glycol ester ligands were synthesized and characterized by NMR and IR spectroscopies. The corresponding Ru(II) complexes were also obtained, and their structure was elucidated by traditional methods. The optimization of structures was performed at B3LYP/6-31+G(d,p) level of theory for H, C, N, and O atoms and B3LYP/LanL2DZ for Ru. The intramolecular stabilization interactions were assessed through the Natural Bond Orbital approach. The NMR chemical shifts were predicted by the GIAO method and compared to the experimental values. High correlation coefficients and low mean absolute errors between these data sets proved that the predicted structure described well the experimental one. The theoretical and experimental IR spectra were also compared, and differences in the most notable bands were described. One of the ligands (L5) and complexes (5) showed fluorescent properties due to methylisatoic moiety. The electronic spectra of this compound were modeled by the TD-DFT method. The difference of 11 nm between experimental and theoretical wavelength was explained by the interactions between solvent and solute. Further biological and theoretical studies are advised for this series of compounds.
{"title":"Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands","authors":"Thomas Eichhorn, Dusan Dimic, Zoran Markovic, Goran Kaludjerovic","doi":"10.2298/jsc230412070e","DOIUrl":"https://doi.org/10.2298/jsc230412070e","url":null,"abstract":"Ruthenium complexes have gained significant attention due to ruthenium similarity to iron, lower toxicity, and higher anticancer effectiveness than other compounds. In this contribution, five new isonicotinate-polyethylene glycol ester ligands were synthesized and characterized by NMR and IR spectroscopies. The corresponding Ru(II) complexes were also obtained, and their structure was elucidated by traditional methods. The optimization of structures was performed at B3LYP/6-31+G(d,p) level of theory for H, C, N, and O atoms and B3LYP/LanL2DZ for Ru. The intramolecular stabilization interactions were assessed through the Natural Bond Orbital approach. The NMR chemical shifts were predicted by the GIAO method and compared to the experimental values. High correlation coefficients and low mean absolute errors between these data sets proved that the predicted structure described well the experimental one. The theoretical and experimental IR spectra were also compared, and differences in the most notable bands were described. One of the ligands (L5) and complexes (5) showed fluorescent properties due to methylisatoic moiety. The electronic spectra of this compound were modeled by the TD-DFT method. The difference of 11 nm between experimental and theoretical wavelength was explained by the interactions between solvent and solute. Further biological and theoretical studies are advised for this series of compounds.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135595464","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}
This study includes experimental, theoretical, and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1- (diphenylmethylene)-2-(2,3,4-trimethoxybenzylidene)hydrazine (7). The structures of the compounds synthesized by microwave method were determined by spectroscopic methods and elemental analysis. Conformational analysis, ground state structure, fourier transform infrared spectra (FT-IR), and nuclear magnetic resonance (NMR) spectra of the compounds were computed using density functional theory (DFT) calculations in the theoretical research. Based on the B3LYP/6-31G(d,p) level, the conformers from the torsional barrier scanning were optimized. The B3LYP/6-311++G .(d,p) was used to determine the harmonic vibrational frequencies, potential energy distribution (PED), infrared intensities, and NMR chemical shifts of the most stable conformers. The experimental findings were compared with theoretically expected spectral data. The antibacterial activity of the prepared compounds was tested in vitro against nine bacteria and one yeast species. The antimicrobial activity of the compounds was tested by minimum inhibitory concentration (MIC) and agar well diffusion method. Compound 7 showed good activity against the bacteria and yeast, while 5 and 6 showed no antimicrobial activity. Compound 7 showed zone of inhibition values in the range of 10-15 mm against Klebsiella pneumonia, Pseudomonas aeruginosa and Salmonella typhimurium The results indicated that compound 7 was effective against bacteria.
{"title":"Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities","authors":"Sertan Aytaç","doi":"10.2298/jsc230817081a","DOIUrl":"https://doi.org/10.2298/jsc230817081a","url":null,"abstract":"This study includes experimental, theoretical, and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1- (diphenylmethylene)-2-(2,3,4-trimethoxybenzylidene)hydrazine (7). The structures of the compounds synthesized by microwave method were determined by spectroscopic methods and elemental analysis. Conformational analysis, ground state structure, fourier transform infrared spectra (FT-IR), and nuclear magnetic resonance (NMR) spectra of the compounds were computed using density functional theory (DFT) calculations in the theoretical research. Based on the B3LYP/6-31G(d,p) level, the conformers from the torsional barrier scanning were optimized. The B3LYP/6-311++G .(d,p) was used to determine the harmonic vibrational frequencies, potential energy distribution (PED), infrared intensities, and NMR chemical shifts of the most stable conformers. The experimental findings were compared with theoretically expected spectral data. The antibacterial activity of the prepared compounds was tested in vitro against nine bacteria and one yeast species. The antimicrobial activity of the compounds was tested by minimum inhibitory concentration (MIC) and agar well diffusion method. Compound 7 showed good activity against the bacteria and yeast, while 5 and 6 showed no antimicrobial activity. Compound 7 showed zone of inhibition values in the range of 10-15 mm against Klebsiella pneumonia, Pseudomonas aeruginosa and Salmonella typhimurium The results indicated that compound 7 was effective against bacteria.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135211107","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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