Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.5.006
Mohamed A Gad, M. Bakry, Eman A Shehata, Noha A. Dabour
The following work could bring new insights into the application of heterocyclic N, N′-substituted thiobenzamide derivatives as novel pesticides. Insect growth regulators such as chitin synthesis inhibitors seem promising because of their specific mode of action on insects and their lower toxicity against vertebrates than conventional insecticides. Thus, a novel series of thiobenzamide derivatives have been prepared in a pure state. The structure of these synthesized compounds which related to the most famous insect growth regulator insecticides, were confirmed by elemental and modern spectroscopic analyses (IR, UV, 1HNMR and 13CNMR). Toxicological and biochemical parameters of the synthesized compounds against the cotton leafworm, Spodoptera littoralis under laboratory conditions were also investigated. Regarding the determined LC50 value for compound 2,4-Dichloro-N-[(2-methoxyphenyl)carbamothioyl]- benzamide 14 showed the most potent toxic effects than the other synthetic target compounds, with LC50 46.84 ppm of 2nd instar larvae and LC50 148.05of the 4th instar larvae.
本研究为杂环N, N′取代噻吩酰胺衍生物作为新型农药的应用提供了新的思路。几丁质合成抑制剂等昆虫生长调节剂因其对昆虫的特殊作用方式和对脊椎动物的毒性较传统杀虫剂低而前景广阔。因此，以纯态制备了一系列新的硫苯甲酰胺衍生物。这些合成化合物的结构与最著名的昆虫生长调节剂杀虫剂有关，并通过元素和现代光谱分析(IR, UV, 1HNMR和13CNMR)进行了证实。并对合成的化合物在实验室条件下对棉花叶虫、沿海夜蛾的毒理学和生化指标进行了研究。化合物2,4-二氯- n -[(2-甲氧基苯基)氨基甲氧基]-苯甲酰胺14的LC50测定值为2龄幼虫的LC50为46.84 ppm,4龄幼虫的LC50为148.05 ppm，毒性作用最强。
{"title":"Insecticidal thioureas: Preparation and biochemical impacts of some novel thiobenzamide derivatives as potential eco-friendly insecticidal against the cotton leafworm, Spodoptera littoralis (Boisd.)","authors":"Mohamed A Gad, M. Bakry, Eman A Shehata, Noha A. Dabour","doi":"10.5267/j.ccl.2023.5.006","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.5.006","url":null,"abstract":"The following work could bring new insights into the application of heterocyclic N, N′-substituted thiobenzamide derivatives as novel pesticides. Insect growth regulators such as chitin synthesis inhibitors seem promising because of their specific mode of action on insects and their lower toxicity against vertebrates than conventional insecticides. Thus, a novel series of thiobenzamide derivatives have been prepared in a pure state. The structure of these synthesized compounds which related to the most famous insect growth regulator insecticides, were confirmed by elemental and modern spectroscopic analyses (IR, UV, 1HNMR and 13CNMR). Toxicological and biochemical parameters of the synthesized compounds against the cotton leafworm, Spodoptera littoralis under laboratory conditions were also investigated. Regarding the determined LC50 value for compound 2,4-Dichloro-N-[(2-methoxyphenyl)carbamothioyl]- benzamide 14 showed the most potent toxic effects than the other synthetic target compounds, with LC50 46.84 ppm of 2nd instar larvae and LC50 148.05of the 4th instar larvae.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83531481","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.4.004
M. Lelyukh, M. Zhukrovska, Z. Komarenska, Vadym Flud, S. Harkov
Condensed bicyclic systems with thiadiazole core being annelated to other five-membered heterocycles such as 1,3-thiazole, imidazole or 1,2,4-triazole occupy prominent place in medicinal chemistry because of their broad spectrum of pharmacological activities. The combination of several heterocycles into a bicyclic system commonly provides much more interest in the enhanced activity profile of its analogs than their parent separate constituents. In this review, we summarized the literature data about the main approaches for obtaining and possible directions of structural modification of the most common 1,3,4-thiadiazole containing [5+5] annelated heterosystems as promising objects for modern medicinal chemistry.
{"title":"Synthetic approaches, modification ability and biological activity of 1,3,4-thiadiazole based [5+5] annelated heterosystems: Mini-review","authors":"M. Lelyukh, M. Zhukrovska, Z. Komarenska, Vadym Flud, S. Harkov","doi":"10.5267/j.ccl.2023.4.004","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.4.004","url":null,"abstract":"Condensed bicyclic systems with thiadiazole core being annelated to other five-membered heterocycles such as 1,3-thiazole, imidazole or 1,2,4-triazole occupy prominent place in medicinal chemistry because of their broad spectrum of pharmacological activities. The combination of several heterocycles into a bicyclic system commonly provides much more interest in the enhanced activity profile of its analogs than their parent separate constituents. In this review, we summarized the literature data about the main approaches for obtaining and possible directions of structural modification of the most common 1,3,4-thiadiazole containing [5+5] annelated heterosystems as promising objects for modern medicinal chemistry.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86146415","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.3.011
G. Tanuja, Sangappa K Ganiger, Shashidhar Shashidhar, R.K. Preeti, Somanath Reddy Patil, Arunkumar Lagashetty
Nanomaterials have attracted a great deal of attention from the scientific community due to their unique properties and applications. The small size metal oxides have opened up the door for intensive research to utilize their properties for biomedical applications. Silver nanoparticle (AgNPs) and metal oxide nanomaterials like MgO, ZnO, NiO and its silver doped nanocomposites (Ag-MgO, Ag-ZnO, Ag-NiO) have been prepared using solid state combustion method using polyvinyl alcohol (PVA) as a fuel. The structure of as prepared oxides and its silver doped nanocomposites were characterized using X-ray diffraction (XRD) tool and morphology by Scanning Electron Micrograph (SEM) tool as well as Transmission electron micrograph tool respectively. Presence of the metals in the oxides and its Ag composite was confirmed by the EDX pattern. Bonding nature in the composite is well studied by the Fourier transform infrared (FT-IR) tool. Antibacterial activity studies of the nanocomposites are carried out against various bacteria.
{"title":"Solid state synthesis, characterization and biological evaluation of silver doped nanosized metal oxides","authors":"G. Tanuja, Sangappa K Ganiger, Shashidhar Shashidhar, R.K. Preeti, Somanath Reddy Patil, Arunkumar Lagashetty","doi":"10.5267/j.ccl.2023.3.011","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.3.011","url":null,"abstract":"Nanomaterials have attracted a great deal of attention from the scientific community due to their unique properties and applications. The small size metal oxides have opened up the door for intensive research to utilize their properties for biomedical applications. Silver nanoparticle (AgNPs) and metal oxide nanomaterials like MgO, ZnO, NiO and its silver doped nanocomposites (Ag-MgO, Ag-ZnO, Ag-NiO) have been prepared using solid state combustion method using polyvinyl alcohol (PVA) as a fuel. The structure of as prepared oxides and its silver doped nanocomposites were characterized using X-ray diffraction (XRD) tool and morphology by Scanning Electron Micrograph (SEM) tool as well as Transmission electron micrograph tool respectively. Presence of the metals in the oxides and its Ag composite was confirmed by the EDX pattern. Bonding nature in the composite is well studied by the Fourier transform infrared (FT-IR) tool. Antibacterial activity studies of the nanocomposites are carried out against various bacteria.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"215 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135686188","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.6.002
I. Danyliuk, N. Kovalenko, V. Tolmachova, Olena Kovtun, L. Saliyeva, N. Slyvka, S. Holota, G. Kutrov, Magdalina D. Tsapko, M. Vovk
The 4-bromomethyl-substituted thiazolium salts and corresponding thiazoles obtained through the condensation of 1,3-dibromoacetone with thioamide derivatives were utilised as efficient alkylating reagents for a series of thiophenols and heterylthiols. As a result, a small library of 4-thiomethyl-functionalised 1,3-thiazoles was synthesised in high yields, and their structures were characterised by 1H, 13C NMR, LC-MS and IR spectra. Antioxidant activity of obtained compounds was studied in vitro using the DPPH test. The synthesised compounds showed high absorption level of DPPH radicals in the 70-98% range. For the most active derivatives 7e,m,p,t IC50 values were determined, which were in the range 191-417 µM (for ascorbic acid (reference) IC50 value was 29 µM). Obtained radical scavenging activity screening data suggest in-depth study of the antioxidant potential for these types of heterocyclic compounds.
{"title":"Synthesis and antioxidant activity evaluation of some new 4-thiomethyl functionalised 1,3-thiazoles","authors":"I. Danyliuk, N. Kovalenko, V. Tolmachova, Olena Kovtun, L. Saliyeva, N. Slyvka, S. Holota, G. Kutrov, Magdalina D. Tsapko, M. Vovk","doi":"10.5267/j.ccl.2023.6.002","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.6.002","url":null,"abstract":"The 4-bromomethyl-substituted thiazolium salts and corresponding thiazoles obtained through the condensation of 1,3-dibromoacetone with thioamide derivatives were utilised as efficient alkylating reagents for a series of thiophenols and heterylthiols. As a result, a small library of 4-thiomethyl-functionalised 1,3-thiazoles was synthesised in high yields, and their structures were characterised by 1H, 13C NMR, LC-MS and IR spectra. Antioxidant activity of obtained compounds was studied in vitro using the DPPH test. The synthesised compounds showed high absorption level of DPPH radicals in the 70-98% range. For the most active derivatives 7e,m,p,t IC50 values were determined, which were in the range 191-417 µM (for ascorbic acid (reference) IC50 value was 29 µM). Obtained radical scavenging activity screening data suggest in-depth study of the antioxidant potential for these types of heterocyclic compounds.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82155497","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2022.9.002
M. H. Peyrovi, B. Derakhshan, N. Parsafard
Micro/mesopore composite catalysts containing platinum with HZSM-5 zeolite and three different silicate mesopores (SBA-3, KIT-6, and KCC-1) were prepared to investigate the influence of different silicate mesopores in the isomerization reaction of n-heptane at the temperature of 200-350 °C The structural characteristics and morphology of the prepared catalysts were studied by various methods such as XRD, FT-IR, N2 adsorption-desorption, XRF, and SEM. The obtained results indicate that the prepared catalysts have high conversion and high selectivity of multi-branched isomers compared to mono-branched isomers and low development of aromatic compounds. The most suitable results and selectivity were obtained in the n-heptane isomerization reaction related to the Pt/HZSM-5-SBA-3 catalyst.
{"title":"The study of using HZSM-5/silicate mesopores in the catalytic reaction of n-heptane isomerization","authors":"M. H. Peyrovi, B. Derakhshan, N. Parsafard","doi":"10.5267/j.ccl.2022.9.002","DOIUrl":"https://doi.org/10.5267/j.ccl.2022.9.002","url":null,"abstract":"Micro/mesopore composite catalysts containing platinum with HZSM-5 zeolite and three different silicate mesopores (SBA-3, KIT-6, and KCC-1) were prepared to investigate the influence of different silicate mesopores in the isomerization reaction of n-heptane at the temperature of 200-350 °C The structural characteristics and morphology of the prepared catalysts were studied by various methods such as XRD, FT-IR, N2 adsorption-desorption, XRF, and SEM. The obtained results indicate that the prepared catalysts have high conversion and high selectivity of multi-branched isomers compared to mono-branched isomers and low development of aromatic compounds. The most suitable results and selectivity were obtained in the n-heptane isomerization reaction related to the Pt/HZSM-5-SBA-3 catalyst.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90036387","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2022.11.006
G. V. Megha, Y. Bodke, H. Shanavaz
In the present work, we have discussed the synthesis of a series of 1-((2'-(2-(2-(substitutedphenyl))-2-oxoethyl)-2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)piperidine-4-carboxylic acid derivatives by the reaction of 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)piperidine-4-carboxylic acid with phenacyl bromides using potassium carbonate. The structures of synthesized derivatives have been characterized using different spectroscopic techniques like FT-IR, 1H-NMR, 13C-NMR, and Mass. Synthesized compounds were screened for their antibacterial and anti-TB activities all the compounds have found better activity against selected pathogenic strains. In addition, in silco molecular docking studies were carried out on targeted enzymes DNA gyrase and 3-oxoacyl-ACP reductase with ADME-toxicology studies.
{"title":"Synthesis of novel 2, 5-disubstituted tetrazole derivatives as potent biological agents","authors":"G. V. Megha, Y. Bodke, H. Shanavaz","doi":"10.5267/j.ccl.2022.11.006","DOIUrl":"https://doi.org/10.5267/j.ccl.2022.11.006","url":null,"abstract":"In the present work, we have discussed the synthesis of a series of 1-((2'-(2-(2-(substitutedphenyl))-2-oxoethyl)-2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)piperidine-4-carboxylic acid derivatives by the reaction of 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)piperidine-4-carboxylic acid with phenacyl bromides using potassium carbonate. The structures of synthesized derivatives have been characterized using different spectroscopic techniques like FT-IR, 1H-NMR, 13C-NMR, and Mass. Synthesized compounds were screened for their antibacterial and anti-TB activities all the compounds have found better activity against selected pathogenic strains. In addition, in silco molecular docking studies were carried out on targeted enzymes DNA gyrase and 3-oxoacyl-ACP reductase with ADME-toxicology studies.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87223301","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2022.10.002
J. Philip, A. Uzairu, G. Shallangwa, S. Uba
In a bid to discovering novel antibiotics to combat growing trend of multi-drug resistance strains of Salmonella typhi, 48 new pyridine derivatives with significant inhibitory activities against the aforementioned bacterium were subjected to molecular docking against DNA gyrase protease of the bacterium, drug likeness evaluation and pharmacokinetics profiling. All the 48 leads displayed better binding affinity values when compared with Amoxicillin, Ciprofloxacin, Ceftriaxone, Ampicillin, and chloramphenicol, the standard antibiotics used herein for quality assurance. Furthermore, the majority of the compounds were, however, screened out due to their poor pharmacokinetics profiles and drug-likeness. Only five compounds emerged as the most promising leads and they include C4 with binding affinity of -8.0 kcal/mol, C8 (-8.6 kcal/mol), C9 (-8.1 kcal/mol), C26 (-8.3 kcal/mol), and C27 (-8.0 kcal/mol). These compounds not only displayed better binding affinity when compared with the reference antibiotics but also exhibit different modes of interactions with the target protease of the bacterium making them more potent and drug like. Toxicity evaluation of the leads also revealed that the compounds are neither tumorigenic nor mutagenic. In view of the excellent binding affinity, high pharmacokinetics profile and positive drug-likeness of the novel ligands, we recommend these promising compounds for in vitro and in vivo studies in order to discover novel antibiotics that could curb the dangerous trend of multiple drug resistance by Salmonella typhi.
{"title":"Virtual screening of novel pyridine derivatives as effective inhibitors of DNA gyrase (GyrA) of salmonella typhi","authors":"J. Philip, A. Uzairu, G. Shallangwa, S. Uba","doi":"10.5267/j.ccl.2022.10.002","DOIUrl":"https://doi.org/10.5267/j.ccl.2022.10.002","url":null,"abstract":"In a bid to discovering novel antibiotics to combat growing trend of multi-drug resistance strains of Salmonella typhi, 48 new pyridine derivatives with significant inhibitory activities against the aforementioned bacterium were subjected to molecular docking against DNA gyrase protease of the bacterium, drug likeness evaluation and pharmacokinetics profiling. All the 48 leads displayed better binding affinity values when compared with Amoxicillin, Ciprofloxacin, Ceftriaxone, Ampicillin, and chloramphenicol, the standard antibiotics used herein for quality assurance. Furthermore, the majority of the compounds were, however, screened out due to their poor pharmacokinetics profiles and drug-likeness. Only five compounds emerged as the most promising leads and they include C4 with binding affinity of -8.0 kcal/mol, C8 (-8.6 kcal/mol), C9 (-8.1 kcal/mol), C26 (-8.3 kcal/mol), and C27 (-8.0 kcal/mol). These compounds not only displayed better binding affinity when compared with the reference antibiotics but also exhibit different modes of interactions with the target protease of the bacterium making them more potent and drug like. Toxicity evaluation of the leads also revealed that the compounds are neither tumorigenic nor mutagenic. In view of the excellent binding affinity, high pharmacokinetics profile and positive drug-likeness of the novel ligands, we recommend these promising compounds for in vitro and in vivo studies in order to discover novel antibiotics that could curb the dangerous trend of multiple drug resistance by Salmonella typhi.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86580707","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.5.001
V. Inbaraj, Duraisamy Udhayakumari
Most of the d-metals are familiar with their distinctive properties and their applications have been extended in vast industry fields. Though they are doing outstanding work in industries and help to boost the economy of dependence. The excess uptake of d-metals explores significant health issues, and detrimental effects on the environment, and corrodes the biological species. Fluorescent probes based on Schiff base chemical compounds give more accuracy, and low-level detection for metal ions in water, chemicals, and in biological cells through commendable and quick fluorescence signals. So, it empowers the successful detection of d-metals in terms of dissimilar fluorescence responses by probes in light of metals. Based on the recent research in the field of Schiff base-based fluorescent probes and interpretation on effects for binding like ON-OFF PET, ICT, CHEF, and CHEQ this imperative review is framed.
大多数d金属以其独特的性质为人们所熟知，并在广泛的工业领域得到了应用。尽管他们在工业上做着杰出的工作，并有助于促进经济的依赖。d金属的过量摄取会引发严重的健康问题，对环境产生有害影响，并腐蚀生物物种。基于希夫碱化合物的荧光探针通过值得称赞的快速荧光信号，对水、化学品和生物细胞中的金属离子进行更准确、低水平的检测。因此，它授权的成功检测d金属在不同的荧光响应方面的探针在金属的光。基于近年来希夫碱基荧光探针领域的研究以及对on - off PET、ICT、CHEF和CHEQ等结合效应的解释，本文对其进行综述。
{"title":"A review on Schiff base as colorimetric and fluorescence sensors for d-metal ions","authors":"V. Inbaraj, Duraisamy Udhayakumari","doi":"10.5267/j.ccl.2023.5.001","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.5.001","url":null,"abstract":"Most of the d-metals are familiar with their distinctive properties and their applications have been extended in vast industry fields. Though they are doing outstanding work in industries and help to boost the economy of dependence. The excess uptake of d-metals explores significant health issues, and detrimental effects on the environment, and corrodes the biological species. Fluorescent probes based on Schiff base chemical compounds give more accuracy, and low-level detection for metal ions in water, chemicals, and in biological cells through commendable and quick fluorescence signals. So, it empowers the successful detection of d-metals in terms of dissimilar fluorescence responses by probes in light of metals. Based on the recent research in the field of Schiff base-based fluorescent probes and interpretation on effects for binding like ON-OFF PET, ICT, CHEF, and CHEQ this imperative review is framed.","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135686285","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2023.3.008
A. Barhoumi, Najia Ourhriss, M. E. Belghiti, M. Chafi, A. Syed, R. Eswaramoorthy, M. Verma, A. Zeroual, Karolina Zawadzińska, R. Jasiński
Application of the Molecular Electron Density Theory (MEDT) for the exploration of the [3+2] cycloaddition processes between methyl propynoate 1 and difluoromethyldiazomethane T-1, have been implemented using the DFT/B3LYP/6-311(d,p) level of theory. According to an examination of conceptual DFT indices, difluoromethyldiazomethane (T-1) participates in this reaction as a nucleophile, while methyl propynoate (1) should be considered as an electrophile. This cyclization is regiospecific, as evidenced by the activation and reaction energies, this agrees with the experiment's findings. It was discovered throughout ELF analysis that analyzed [3+2] cycloaddition is realised by a two-step mechanism. In addition, study of interactions of the products studied in this paper with the protein protease Covid-19 (PDB ID: 7R98) were carried out, by means of molecular docking study). The results indicate that the occurrence of the transfer of the proton to the nitrogen atom, increases the affinity of these products to the protein (CA32-F1 and CA32-F2).
{"title":"3-Difluormethyl-5-carbomethoxy-2,4-pyrazole: Molecular mechanism of the formation and molecular docking study","authors":"A. Barhoumi, Najia Ourhriss, M. E. Belghiti, M. Chafi, A. Syed, R. Eswaramoorthy, M. Verma, A. Zeroual, Karolina Zawadzińska, R. Jasiński","doi":"10.5267/j.ccl.2023.3.008","DOIUrl":"https://doi.org/10.5267/j.ccl.2023.3.008","url":null,"abstract":"Application of the Molecular Electron Density Theory (MEDT) for the exploration of the [3+2] cycloaddition processes between methyl propynoate 1 and difluoromethyldiazomethane T-1, have been implemented using the DFT/B3LYP/6-311(d,p) level of theory. According to an examination of conceptual DFT indices, difluoromethyldiazomethane (T-1) participates in this reaction as a nucleophile, while methyl propynoate (1) should be considered as an electrophile. This cyclization is regiospecific, as evidenced by the activation and reaction energies, this agrees with the experiment's findings. It was discovered throughout ELF analysis that analyzed [3+2] cycloaddition is realised by a two-step mechanism. In addition, study of interactions of the products studied in this paper with the protein protease Covid-19 (PDB ID: 7R98) were carried out, by means of molecular docking study). The results indicate that the occurrence of the transfer of the proton to the nitrogen atom, increases the affinity of these products to the protein (CA32-F1 and CA32-F2).","PeriodicalId":10942,"journal":{"name":"Current Chemistry Letters","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78445750","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}
Pub Date : 2023-01-01DOI: 10.5267/j.ccl.2022.8.004
Roman Nahatskyi
A review of the literature, multiple authors in order to systematize information on the effect of temperature in the range of 25-42 ° C on blood proteins, to conduct further studies of the effect of temperature on the stability of fibrinogen molecules in aqueous solution. Study of works on the determination of conformation and stability of protein molecules in the temperature range of living organisms.
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