Pub Date : 2024-09-02DOI: 10.1080/10426507.2024.2416210
Diana Zh. Kut , Mykola M. Kut , Eugeniy M. Ostapchuk , Mikhajlo Yu. Onysko , Petro P. Onys’ko , Vasil G. Lendel
Electrophilic intramolecular heterocyclizations of 3-alkenyl-2-thioxoquinazolin-4-ones, induced by halogens, NBS, sulfuryl chloride, protic acids, selenium, or tellurium halides, proceed with high regioselectivity. This process leads to the formation of 2-functionalized dihydrothiazolo[2,3-b]quinazolines, showcasing the versatility and reliability of this synthetic route across various electrophilic reagents.
{"title":"Versatile synthesis of 2-functionalized dihydrothiazolo[2,3-b]quinazolines through regioselective electrophilic intramolecular heterocyclization of 3-alkenyl-2-thioxoquinazolin-4-ones","authors":"Diana Zh. Kut , Mykola M. Kut , Eugeniy M. Ostapchuk , Mikhajlo Yu. Onysko , Petro P. Onys’ko , Vasil G. Lendel","doi":"10.1080/10426507.2024.2416210","DOIUrl":"10.1080/10426507.2024.2416210","url":null,"abstract":"<div><div>Electrophilic intramolecular heterocyclizations of 3-alkenyl-2-thioxoquinazolin-4-ones, induced by halogens, NBS, sulfuryl chloride, protic acids, selenium, or tellurium halides, proceed with high regioselectivity. This process leads to the formation of 2-functionalized dihydrothiazolo[2,3-<em>b</em>]quinazolines, showcasing the versatility and reliability of this synthetic route across various electrophilic reagents.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 675-682"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144733","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}
Pub Date : 2024-09-02DOI: 10.1080/10426507.2024.2420009
Vrushabendra Basavanna , Siddesh M. Basavaraj , Manjunatha C. Ramegowda , Umesha K Bhadraiah , Chandramouli Manasa , Doddahosuru M. Gurudatt , Srikantamurthy Ningaiah
A new class of pyrimidine-based heterocycles has been successfully synthesized via a simple and efficient way starting from 2-keto-thiophene (1). The α,β-unsaturated ketone (chalcone) (3) was first synthesized by treating the ketone (1) with 4-methoxy benzaldehyde (2), followed by treating with amino formamidine hydrochloride to afford the intermediate pyrimidine moiety (4) which was converted to amide functionalized pyrimidines (5a–e), pyrimidine-2-imines (6a–e) and thiophene tethered pyrimidine-imidazoles (7a–e). The structures assigned to the new compounds are confirmed by IR, NMR, and MS studies. The newly synthesized compounds were subjected to a molecular docking study with the protein of Staphylococcus aureus (PDB ID: 1JIJ), for antioxidant and antibacterial activity. The compounds 5a, 6a, 6b, and 7d were found to show hydrogen bond interaction with active site amino acid residues with the binding energy of −8,08, −8.39, −8.64, and −8.02 kJ/mol, respectively, and may act as potential inhibitors of bacterial tyrosyl-tRNA synthetases. The biological study envisioned that the synthesized compound 7b has shown potent antioxidant properties with 74.07% scavenging activity at 400 µg/mL and compound 6b was found to exhibit excellent antibacterial activity with 16, 20, 21, and 22 mm zone of inhibition against S. aureus, Escherichia coli, Salmonella paratyphi-A and Bacillus subtilis bacterial strains, respectively.
{"title":"Pyrimidine appended heterocycles: synthesis, characterization, and biological evaluation","authors":"Vrushabendra Basavanna , Siddesh M. Basavaraj , Manjunatha C. Ramegowda , Umesha K Bhadraiah , Chandramouli Manasa , Doddahosuru M. Gurudatt , Srikantamurthy Ningaiah","doi":"10.1080/10426507.2024.2420009","DOIUrl":"10.1080/10426507.2024.2420009","url":null,"abstract":"<div><div>A new class of pyrimidine-based heterocycles has been successfully synthesized <em>via</em> a simple and efficient way starting from 2-keto-thiophene (<strong>1</strong>). The α,β-unsaturated ketone (chalcone) (<strong>3</strong>) was first synthesized by treating the ketone (<strong>1</strong>) with 4-methoxy benzaldehyde (<strong>2</strong>), followed by treating with amino formamidine hydrochloride to afford the intermediate pyrimidine moiety (<strong>4</strong>) which was converted to amide functionalized pyrimidines (<strong>5a</strong>–<strong>e</strong>), pyrimidine-2-imines (<strong>6a</strong>–<strong>e</strong>) and thiophene tethered pyrimidine-imidazoles (<strong>7a</strong>–<strong>e</strong>). The structures assigned to the new compounds are confirmed by IR, NMR, and MS studies. The newly synthesized compounds were subjected to a molecular docking study with the protein of <em>Staphylococcus aureus</em> (PDB ID: 1JIJ), for antioxidant and antibacterial activity. The compounds <strong>5a</strong>, <strong>6a</strong>, <strong>6b</strong>, and <strong>7d</strong> were found to show hydrogen bond interaction with active site amino acid residues with the binding energy of −8,08, −8.39, −8.64, and −8.02 kJ/mol, respectively, and may act as potential inhibitors of bacterial tyrosyl-tRNA synthetases. The biological study envisioned that the synthesized compound <strong>7b</strong> has shown potent antioxidant properties with 74.07% scavenging activity at 400 µg/mL and compound <strong>6b</strong> was found to exhibit excellent antibacterial activity with 16, 20, 21, and 22 mm zone of inhibition against <em>S. aureus</em>, <em>Escherichia coli</em>, <em>Salmonella paratyphi-A</em> and <em>Bacillus subtilis</em> bacterial strains, respectively.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 756-766"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144232","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 article aims to improve the opto-electronic properties of porous silicon (PS) to integrate it as an anti-reflecting coating in solar cell applications. The enhancement of its properties is achieved through the passivation of its surface by titanium dioxide (TiO2). Samples of porous silicon were elaborated using stain etching technique, then treated with the metal oxide using spin-coating technique. The film thickness was varied to study the thickness effect on the properties of the TiO2/PS structure. Morphological study has shown that most pores were covered with TiO2 structures, resulting in an overall change in the surface morphology. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis has confirmed the TiO2 deposition on PS surface. The passivation of PS with TiO2 had more interesting results, especially in the case of PS passivated with three layers of TiO2, which suggests a good coverage of the surface of PS, results confirmed by optical study and minority carrier lifetime measurement. Moreover, a simulation was also carried out using PC1D. The optoelectronic results of the synthesized TiO2/PS samples were applied on a built-in model of a commercialized silicon-based solar cell. The efficiency increased from 11% for an untreated silicon solar to 15.8% for the cell modeled with 3 layers of TiO2 deposited on PS.
{"title":"Investigation on TiO2 spin-coated thin films effect on the optoelectronic properties of stain-etched porous silicon for solar cell applications","authors":"Khaoula Azaiez , Rabia Benabderrahmane Zaghouani , Raja Amdouni , Wissem Dimassi","doi":"10.1080/10426507.2024.2402712","DOIUrl":"10.1080/10426507.2024.2402712","url":null,"abstract":"<div><div>This article aims to improve the opto-electronic properties of porous silicon (PS) to integrate it as an anti-reflecting coating in solar cell applications. The enhancement of its properties is achieved through the passivation of its surface by titanium dioxide (TiO<sub>2</sub>). Samples of porous silicon were elaborated using stain etching technique, then treated with the metal oxide using spin-coating technique. The film thickness was varied to study the thickness effect on the properties of the TiO<sub>2</sub>/PS structure. Morphological study has shown that most pores were covered with TiO<sub>2</sub> structures, resulting in an overall change in the surface morphology. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis has confirmed the TiO<sub>2</sub> deposition on PS surface. The passivation of PS with TiO<sub>2</sub> had more interesting results, especially in the case of PS passivated with three layers of TiO<sub>2</sub>, which suggests a good coverage of the surface of PS, results confirmed by optical study and minority carrier lifetime measurement. Moreover, a simulation was also carried out using PC1D. The optoelectronic results of the synthesized TiO<sub>2</sub>/PS samples were applied on a built-in model of a commercialized silicon-based solar cell. The efficiency increased from 11% for an untreated silicon solar to 15.8% for the cell modeled with 3 layers of TiO<sub>2</sub> deposited on PS.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 551-559"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198079","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}
Pub Date : 2024-09-02DOI: 10.1080/10426507.2024.2408769
Pankaj Verma , Vipin Kumar , Prabhakar Chetti
The structural, optoelectronic, and charge-transport properties of linearly fused polycyclic hydrocarbon molecules with heteroatoms (NH, O, S, and Se) in five-membered rings have been investigated using the DFT approach. The hybrid functional B3LYP in combination with the 6–311 + G (d,p) basis set is utilized in the Gaussian 16 W software package for all the calculations. The absorption and emission energies are investigated by using time-dependent density functional theory (TD-DFT) at the same level of theory. To investigate the stability of each molecule concerning its aromaticity, nucleus-independent chemical shift (NICS) values are computed. Electron affinity (EA), hole extraction potential (HEP), ionization potential (IP), and electron extraction potential (EEP) are also reported. The simulated hole (λh) and electron (λe) reorganization energies for the majority of the molecules are lower than the characteristics hole and electron-transporting materials. The reported fused polycyclic compounds may have potential applications in optoelectronic devices.
{"title":"The impact of hetero-aromatic rings on optoelectronic and charge transport properties of fused polycyclic compounds","authors":"Pankaj Verma , Vipin Kumar , Prabhakar Chetti","doi":"10.1080/10426507.2024.2408769","DOIUrl":"10.1080/10426507.2024.2408769","url":null,"abstract":"<div><div>The structural, optoelectronic, and charge-transport properties of linearly fused polycyclic hydrocarbon molecules with heteroatoms (NH, O, S, and Se) in five-membered rings have been investigated using the DFT approach. The hybrid functional B3LYP in combination with the 6–311 + G (d,p) basis set is utilized in the Gaussian 16 W software package for all the calculations. The absorption and emission energies are investigated by using time-dependent density functional theory (TD-DFT) at the same level of theory. To investigate the stability of each molecule concerning its aromaticity, nucleus-independent chemical shift (NICS) values are computed. Electron affinity (EA), hole extraction potential (HEP), ionization potential (IP), and electron extraction potential (EEP) are also reported. The simulated hole (<em>λ</em><sub>h</sub>) and electron (<em>λ</em><sub>e</sub>) reorganization energies for the majority of the molecules are lower than the characteristics hole and electron-transporting materials. The reported fused polycyclic compounds may have potential applications in optoelectronic devices.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 586-597"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144711","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}
Pub Date : 2024-09-02DOI: 10.1080/10426507.2024.2419634
Salwa S Saad , Sahar S. A. El-Sakka , M. H. A. Soliman , Mohamed H. A. Gadelmawla , Nashwa M. Mahmoud
Compounds based on thiazolidinones have drawn particular attention in the field of medicinal chemistry as potential sources of novel drug-like molecules. In this study thiazolidin-4-one derivatives (3–17) were prepared by refluxing a mixture of β-aroylacrylic acid (1) and aryl thiosemicarbazone (2) and characterized using IR and 1H NMR spectroscopy. In silico, physicochemical descriptors and pharmacokinetic properties were assessed using the SwissADME web tool. Moreover, docking studies of synthesized compounds were performed in order to explore their binding to cyclooxygenase-2 (COX-2) (PDB code: 5IKT) and p53 (PDB code: 6MXZ). Some synthesized compounds were evaluated for their in vitro cytotoxic activity against colon cancer (Caco-2) cell line. Among the tested compounds, compound (16) showed a higher effect with (IC50 of 70 µg/ml). The synthesized compounds revealed reduced Caspase-3 and p53 gene expression, suggesting the potential antineoplastic effects of these compounds.
{"title":"Thiazolidin-4-one derivatives as antitumor agents against (Caco-2) cell line: synthesis, characterization, in silico and in vitro studies","authors":"Salwa S Saad , Sahar S. A. El-Sakka , M. H. A. Soliman , Mohamed H. A. Gadelmawla , Nashwa M. Mahmoud","doi":"10.1080/10426507.2024.2419634","DOIUrl":"10.1080/10426507.2024.2419634","url":null,"abstract":"<div><div>Compounds based on thiazolidinones have drawn particular attention in the field of medicinal chemistry as potential sources of novel drug-like molecules. In this study thiazolidin-4-one derivatives (<strong>3</strong>–<strong>17</strong>) were prepared by refluxing a mixture of β-aroylacrylic acid (<strong>1</strong>) and aryl thiosemicarbazone (<strong>2</strong>) and characterized using IR and <sup>1</sup>H NMR spectroscopy. <em>In silico</em>, physicochemical descriptors and pharmacokinetic properties were assessed using the SwissADME web tool. Moreover, docking studies of synthesized compounds were performed in order to explore their binding to cyclooxygenase-2 (COX-2) (PDB code: 5IKT) and p53 (PDB code: 6MXZ). Some synthesized compounds were evaluated for their <em>in vitro</em> cytotoxic activity against colon cancer (Caco-2) cell line. Among the tested compounds, compound (<strong>16</strong>) showed a higher effect with (IC<sub>50</sub> of 70 µg/ml). The synthesized compounds revealed reduced <em>Caspase-3</em> and <em>p53</em> gene expression, suggesting the potential antineoplastic effects of these compounds.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 732-745"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144837","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 investigates the synthesis and characterization of lithium aluminosilicate (LiAl(SiO3)2) using naturally sourced silica (NSS) from the Djamâa region in Algeria and compares it with laboratory-sourced silica (LSS). The synthesis was conducted using the sol–gel method and solid-state reactions with lithium carbonate, aluminum oxide, and SiO2. Characterization techniques included X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). XRD analysis confirmed the crystalline structure of the synthesized lithium aluminosilicate, revealing distinct crystal phases: the NSS material exhibited a tetragonal spodumene-II phase. In contrast, the LSS material showed a hexagonal spodumene-III phase. The crystallite sizes were 21.96 μm for NSS and 22.14 μm for LSS, with crystallinity percentages of 60.77% and 57.55%, respectively. FTIR spectroscopy verified the successful incorporation of lithium and aluminum into the silica framework. SEM analysis provided detailed insights into surface morphology and particle size distribution, highlighting the uniformity of the materials. Specifically, the LSS material exhibited cylindrical spaces between particles, whereas the NSS material displayed spherical spaces.
{"title":"Synthesis and characterization of lithium alumina silicate (LiAl(SiO3)2) from naturally sourced silica: a comparative study","authors":"Djamel Barani , Omar Ben Mya , Abderazzek Aoun , Adel Amrani , Dhiaeddine Leghribi","doi":"10.1080/10426507.2024.2416204","DOIUrl":"10.1080/10426507.2024.2416204","url":null,"abstract":"<div><div>This study investigates the synthesis and characterization of lithium aluminosilicate (LiAl(SiO<sub>3</sub>)<sub>2</sub>) using naturally sourced silica (NSS) from the Djamâa region in Algeria and compares it with laboratory-sourced silica (LSS). The synthesis was conducted using the sol–gel method and solid-state reactions with lithium carbonate, aluminum oxide, and SiO<sub>2</sub>. Characterization techniques included X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). XRD analysis confirmed the crystalline structure of the synthesized lithium aluminosilicate, revealing distinct crystal phases: the NSS material exhibited a tetragonal spodumene-II phase. In contrast, the LSS material showed a hexagonal spodumene-III phase. The crystallite sizes were 21.96 μm for NSS and 22.14 μm for LSS, with crystallinity percentages of 60.77% and 57.55%, respectively. FTIR spectroscopy verified the successful incorporation of lithium and aluminum into the silica framework. SEM analysis provided detailed insights into surface morphology and particle size distribution, highlighting the uniformity of the materials. Specifically, the LSS material exhibited cylindrical spaces between particles, whereas the NSS material displayed spherical spaces.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 661-666"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144230","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}
Pub Date : 2024-09-02DOI: 10.1080/10426507.2024.2421880
Zeinab Shahbazarab , Masoud Nasr-Esfahani
In this study, rice husk ash as silica source was obtained and then, by adding Fe3O4, Fe3O4@RHA core-shell nanocatalyst was prepared. The Fe3O4@RHA nanocatalyst was identified using VSM, XRD, FE-SEM, EDX, and FT-IR analysis, and the optimization of the effective parameters in the reaction was done using response surface methodology (RSM). This nanocatalyst had spherical particles with an average particle size of about 30 nm and good magnetic properties of about 42 emu/gr. The Fe3O4 particles encapsulated in RHA were easily recovered and showed good catalytic activity. Using Fe3O4@RHA biosynthesized nanocatalyst, polyhydroquinoline derivatives were obtained through multi-component condensation of ammonium acetate, aldehyde, ethyl acetoacetate, and dimedone, under solvent-free conditions at 80 °C, as well as dihydropyrimidinone derivatives through multi-component reactions by condensation of urea, aromatic aldehyde, and β-Keto ester under solvent-free conditions at 70 °C. Fe3O4@RHA nanocatalyst was introduced as a heterogeneous, stable, and environmentally compatible catalyst; in its production, dangerous materials, reagents, and solvents were avoided and it is environmentally friendly. In addition, it has the advantage of being recyclable, resulting in short reaction time, high product yield, and economically good performance.
{"title":"Synthesis and application of Fe3O4@RHA nanocatalyst in the synthesis of polyhydroquinolines and dihydropyrimidinones (statistical approach to optimize parameters)","authors":"Zeinab Shahbazarab , Masoud Nasr-Esfahani","doi":"10.1080/10426507.2024.2421880","DOIUrl":"10.1080/10426507.2024.2421880","url":null,"abstract":"<div><div>In this study, rice husk ash as silica source was obtained and then, by adding Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>3</sub>O<sub>4</sub>@RHA core-shell nanocatalyst was prepared. The Fe<sub>3</sub>O<sub>4</sub>@RHA nanocatalyst was identified using VSM, XRD, FE-SEM, EDX, and FT-IR analysis, and the optimization of the effective parameters in the reaction was done using response surface methodology (RSM). This nanocatalyst had spherical particles with an average particle size of about 30 nm and good magnetic properties of about 42 emu/gr. The Fe<sub>3</sub>O<sub>4</sub> particles encapsulated in RHA were easily recovered and showed good catalytic activity. Using Fe<sub>3</sub>O<sub>4</sub>@RHA biosynthesized nanocatalyst, polyhydroquinoline derivatives were obtained through multi-component condensation of ammonium acetate, aldehyde, ethyl acetoacetate, and dimedone, under solvent-free conditions at 80 °C, as well as dihydropyrimidinone derivatives through multi-component reactions by condensation of urea, aromatic aldehyde, and β-Keto ester under solvent-free conditions at 70 °C. Fe<sub>3</sub>O<sub>4</sub>@RHA nanocatalyst was introduced as a heterogeneous, stable, and environmentally compatible catalyst; in its production, dangerous materials, reagents, and solvents were avoided and it is environmentally friendly. In addition, it has the advantage of being recyclable, resulting in short reaction time, high product yield, and economically good performance.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 7","pages":"Pages 771-782"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143144822","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}
Pub Date : 2024-06-02DOI: 10.1080/10426507.2024.2396442
Mehmet Suat Aksoy , Ayhan Yıldırım
The objective of this study was to synthesize a series of unnatural fatty acid derivatives, which have been identified as possessing distinctive properties and potential as new drug candidates. In light of the aforementioned considerations, it is imperative that the physicochemical profiles of these derivatives and their analogues be evaluated prior to the commencement of clinical trials, with a view to ascertaining their pharmacokinetic properties. In order to gain a deeper understanding of this phenomenon, a series of experimental and theoretical studies have been conducted. The pKaexp values of these derivatives were determined for the first time by potentiometric titration. These derivatives, and in particular compounds C-E, display satisfactory physicochemical properties and medicinal chemistry. As a consequence of the related prediction studies, it was observed that the molecules A1-B violated the Lipinski rule by only one criterion, whereas the compounds C-E did not violate it at all. With the exception of compounds A1-A3, compounds B-E exhibit good oral bioavailability. All compounds demonstrated acceptable toxicity profiles, although further in vivo and in vitro laboratory studies are recommended to provide more detailed insights. Furthermore, all molecules were identified as bioactive protease and enzyme inhibitors.
{"title":"Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives","authors":"Mehmet Suat Aksoy , Ayhan Yıldırım","doi":"10.1080/10426507.2024.2396442","DOIUrl":"10.1080/10426507.2024.2396442","url":null,"abstract":"<div><div>The objective of this study was to synthesize a series of unnatural fatty acid derivatives, which have been identified as possessing distinctive properties and potential as new drug candidates. In light of the aforementioned considerations, it is imperative that the physicochemical profiles of these derivatives and their analogues be evaluated prior to the commencement of clinical trials, with a view to ascertaining their pharmacokinetic properties. In order to gain a deeper understanding of this phenomenon, a series of experimental and theoretical studies have been conducted. The pKa<sub>exp</sub> values of these derivatives were determined for the first time by potentiometric titration. These derivatives, and in particular compounds <strong>C</strong>-<strong>E</strong>, display satisfactory physicochemical properties and medicinal chemistry. As a consequence of the related prediction studies, it was observed that the molecules <strong>A1</strong>-<strong>B</strong> violated the Lipinski rule by only one criterion, whereas the compounds <strong>C</strong>-<strong>E</strong> did not violate it at all. With the exception of compounds <strong>A1</strong>-<strong>A3</strong>, compounds <strong>B</strong>-<strong>E</strong> exhibit good oral bioavailability. All compounds demonstrated acceptable toxicity profiles, although further <em>in vivo</em> and <em>in vitro</em> laboratory studies are recommended to provide more detailed insights. Furthermore, all molecules were identified as bioactive protease and enzyme inhibitors.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 520-535"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198083","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 purpose of this investigation is to examine the evolution of phase formation, structural, microstructural, and magnetic properties of the Fe50Cr40P10 (wt.%) powder mixture as a function of milling time. The Rietveld refinements of X-ray diffraction patterns indicated the formation of two bcc chromium solid solutions, Fe33Cr2 and Fe2Cr5, embedded within α-Fe (P) solid solution. The magnetic measurements reveal a ferromagnetic behavior regardless of milling time, but highlight a new behavior of phosphorus as an alphagen element to promote the alpha iron chromium solid solution formation with lower hysteresis loss energy and maximum values of the magnetic properties (coercivity, Hc, nucleation field, Hn, initial µi and maximum µmax magnetizations permeabilities as well as the hysteresis loss energy EHL). The evolution of magnetic fields has been correlated with the evolution of <L>, rms <σ2>1/2, and dislocation density ρ.
{"title":"Novel magnetic properties of nanostructured Fe50Cr40P10 (wt.%) powders","authors":"Meriem Kettache , Samah Adjmi , Rachid Siab , Wassila Tebib , Saida Boukeffa , Locif Redouani , Mohamed Bououdina","doi":"10.1080/10426507.2024.2395256","DOIUrl":"10.1080/10426507.2024.2395256","url":null,"abstract":"<div><div>The purpose of this investigation is to examine the evolution of phase formation, structural, microstructural, and magnetic properties of the Fe<sub>50</sub>Cr<sub>40</sub>P<sub>10</sub> (wt.%) powder mixture as a function of milling time. The Rietveld refinements of X-ray diffraction patterns indicated the formation of two <em>bcc</em> chromium solid solutions, Fe<sub>33</sub>Cr<sub>2</sub> and Fe<sub>2</sub>Cr<sub>5</sub>, embedded within α-Fe (P) solid solution. The magnetic measurements reveal a ferromagnetic behavior regardless of milling time, but highlight a new behavior of phosphorus as an alphagen element to promote the alpha iron chromium solid solution formation with lower hysteresis loss energy and maximum values of the magnetic properties (coercivity, H<sub>c</sub>, nucleation field, H<sub>n</sub>, initial µ<sub>i</sub> and maximum µ<sub>max</sub> magnetizations permeabilities as well as the hysteresis loss energy E<sub>HL</sub>). The evolution of magnetic fields has been correlated with the evolution of <<em>L</em>>, rms <σ<sup>2</sup>><sup>1/2</sup>, and dislocation density ρ.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 505-511"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142420725","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}
Pub Date : 2024-06-02DOI: 10.1080/10426507.2024.2378049
Mohammadmehdi Moradkhani , Ali Naghipour , Yunes Abbasi Tyula
Carbonyl dichloride (COCl2), also known as phosgene, is a highly toxic gas, whose exposure or acute inhalation causes severe respiratory complications, such as pulmonary edema, pulmonary emphysema, and even death. In this study, we theoretically investigated the complexes formed by the interaction between the COCl2 (phosgene) and OCY molecules (Y = S, Se, and Te). Complex geometry optimization yielded three distinct types of conformations. Conformation-I complexes were stabilized by two concurring chalcogen-bonding interactions (i.e. O⋯Y and Cl⋯Y) by forming a ring structure. However, only a single linear interaction (O⋯C) or (O⋯Cl) occurred in conformation-II and III complexes, forming complexes with the nature of tetrel and halogen bonds, respectively. According to the results of the molecular electrostatic potential (MEP), interaction energy (ΔET), natural bond orbital (NBO), and so on, the σ-hole of the Y atom in the OCY molecule exhibited higher acidic strength and formed more stable complexes than those resulting from the σ- and π-holes of the COCl2 molecule.
二氯化碳（COCl2）又称光气，是一种剧毒气体，接触或急性吸入会引起严重的呼吸道并发症，如肺水肿、肺气肿，甚至死亡。在这项研究中，我们从理论上研究了 COCl2（光气）和 OCY 分子（Y = S、Se 和 Te）相互作用形成的复合物。通过优化配合物的几何结构，我们得出了三种不同的构象。构象-I 复合物通过形成环状结构，由两个并存的查尔根键相互作用（即 O⋯Y 和 Cl⋯Y）稳定下来。然而，在构象 II 和构象 III 复合物中只出现了单一的线性相互作用（O⋯C）或（O⋯Cl），分别形成了具有四键和卤素键性质的复合物。根据分子静电势（MEP）、相互作用能（ΔET）、天然键轨道（NBO）等结果，OCY 分子中 Y 原子的σ孔比 COCl2 分子的σ孔和π孔具有更高的酸性，形成的络合物也更稳定。
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