Pub Date : 2024-10-29DOI: 10.1016/j.cdc.2024.101170
Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen
Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl3- and ZnCl2-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe3O4, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high SBET of 479 m2/g, a large Vtotal of 0.30 cm3/g, and a MS of 3.71 emu/g for magnetic separation. For application, 0.100 g/L MAC activated 2.00 mM persulfate (PS) at initial pH 3.0 to rapidly eliminate 96.5 ± 0.4 % of 50 ppm acid red 18 (AR18) within 60 min. Furthermore, quenching experiments indicated that the MAC+PS system might produce both reactive sulfate (SO4•−) and hydroxyl (•OH) radicals during AR18 treatment. Summarily, the findings highlighted the potential of multifunctional FSL-derived MAC due to its magnetic separability and effective PS activation ability towards AR18 degradation.
{"title":"One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation","authors":"Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen","doi":"10.1016/j.cdc.2024.101170","DOIUrl":"10.1016/j.cdc.2024.101170","url":null,"abstract":"<div><div>Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl<sub>3</sub>- and ZnCl<sub>2</sub>-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe<sub>3</sub>O<sub>4</sub>, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high S<sub>BET</sub> of 479 m<sup>2</sup>/g, a large V<sub>total</sub> of 0.30 cm<sup>3</sup>/g, and a M<sub>S</sub> of 3.71 emu/g for magnetic separation. For application, 0.100 g/L MAC activated 2.00 mM persulfate (PS) at initial pH 3.0 to rapidly eliminate 96.5 ± 0.4 % of 50 ppm acid red 18 (AR18) within 60 min. Furthermore, quenching experiments indicated that the MAC+PS system might produce both reactive sulfate (SO<sub>4</sub><sup>•−</sup>) and hydroxyl (•OH) radicals during AR18 treatment. Summarily, the findings highlighted the potential of multifunctional FSL-derived MAC due to its magnetic separability and effective PS activation ability towards AR18 degradation.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101170"},"PeriodicalIF":2.218,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578547","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 : 2024-10-26DOI: 10.1016/j.cdc.2024.101168
Rajat Sinhmar, Vickramjeet Singh
Interfacial properties of newly synthesized surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide [C14mim]Br were studied in aqueous solutions of non-ionic polymeric co-solute polyvinylpyrrolidone (PVP) and polyethylene glycol (PEG-200). The interfacial and micellization properties of [C14mim]Br were determined considering various concentrations of PVP and PEG. The critical micelle concentration (CMC) was evaluated using conductivity, contact angle, and surface tension measurements. Thermodynamic properties such as standard enthalpy of micellization, ΔH°m, standard Gibb's free energy of micellization, ΔG°m, and standard entropy of micellization ΔS°m, calculated from micellization and degree of counterion binding (α) values. As the concentration of PEG-200 polymer increased from 1 wt% to 2 wt%, the CMC of SAIL decreased, but CMC increased with temperatures. However, in the case of PVP polymer, the CMC values increased with PVP concentration and temperature. This observation illustrates how the electrostatic and hydrophobic interactions of SAIL with polymers (PEG-200 and PVP) influence SAIL micellization. From the surface tension measurements, CMC, surface tension at CMC (γcmc), surface excess concentration (Гmax), surface pressure (πcmc), and minimum surface area per molecule (Amin) have also been evaluated in water and the presence of polymers (PEG-200 and PVP).
{"title":"Interfacial properties, and micellization of surface-active ionic liquid in presence of polymeric solutions","authors":"Rajat Sinhmar, Vickramjeet Singh","doi":"10.1016/j.cdc.2024.101168","DOIUrl":"10.1016/j.cdc.2024.101168","url":null,"abstract":"<div><div>Interfacial properties of newly synthesized surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide [C<sub>14</sub>mim]Br were studied in aqueous solutions of non-ionic polymeric co-solute polyvinylpyrrolidone (PVP) and polyethylene glycol (PEG-200). The interfacial and micellization properties of [C<sub>14</sub>mim]Br were determined considering various concentrations of PVP and PEG. The critical micelle concentration (CMC) was evaluated using conductivity, contact angle, and surface tension measurements. Thermodynamic properties such as standard enthalpy of micellization, ΔH°<sub>m,</sub> standard Gibb's free energy of micellization, ΔG°<sub>m</sub>, and standard entropy of micellization ΔS°<sub>m</sub>, calculated from micellization and degree of counterion binding (α) values. As the concentration of PEG-200 polymer increased from 1 wt% to 2 wt%, the CMC of SAIL decreased, but CMC increased with temperatures. However, in the case of PVP polymer, the CMC values increased with PVP concentration and temperature. This observation illustrates how the electrostatic and hydrophobic interactions of SAIL with polymers (PEG-200 and PVP) influence SAIL micellization. From the surface tension measurements, CMC, surface tension at CMC (γ<sub>cmc</sub>), surface excess concentration (Г<sub>max</sub>), surface pressure (π<sub>cmc</sub>), and minimum surface area per molecule (A<sub>min</sub>) have also been evaluated in water and the presence of polymers (PEG-200 and PVP).</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101168"},"PeriodicalIF":2.218,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560612","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 : 2024-10-22DOI: 10.1016/j.cdc.2024.101167
Kadeer Md , Ravi Kumar Parangi , Ramesh Domala
The present article focuses on the synthesis, docking, and anticancer efficacy of a new class of N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides (3a–j).1HNMR, 13CNMR, Mass and Infrared spectral data established structures of all the analogues. We employed the MTT assay to estimate the potential anticancer efficacy of all the prepared analogues on MCF-7 cell lines. Among the derivatives tested, N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)octanamide (3g) and N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)dodecanamide (3j) exhibited remarkable anticancer activity; cisplatin is used as a standard reference. The active position of the EGFR protein complex with erlotinib (PDB ID: 1M17) was utilized for molecular docking analysis of the titled analogues. Among all the synthesized compounds 3j (-7.89 kcal/mol), 3g (-7.72 kcal/mol) and 3h (-7.34 kcal/mol) showed good binding affinity. An insilico ADME evaluation was conducted to estimate the drug likeness of synthesized compounds.
{"title":"Design, synthesis, characterization, invitro anticancer evaluation, computational studies, and in silico ADME assessment of New N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides","authors":"Kadeer Md , Ravi Kumar Parangi , Ramesh Domala","doi":"10.1016/j.cdc.2024.101167","DOIUrl":"10.1016/j.cdc.2024.101167","url":null,"abstract":"<div><div>The present article focuses on the synthesis, docking, and anticancer efficacy of a new class of N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides (<strong>3a–j).</strong> <sup>1</sup>HNMR, <sup>13</sup>CNMR, Mass and Infrared spectral data established structures of all the analogues. We employed the MTT assay to estimate the potential anticancer efficacy of all the prepared analogues on MCF-7 cell lines. Among the derivatives tested, N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)octanamide (<strong>3g</strong>) and N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)dodecanamide (<strong>3j</strong>) exhibited remarkable anticancer activity; cisplatin is used as a standard reference. The active position of the EGFR protein complex with erlotinib (PDB ID: 1M17) was utilized for molecular docking analysis of the titled analogues. Among all the synthesized compounds <strong>3j</strong> (-7.89 kcal/mol), <strong>3g (</strong>-7.72 kcal/mol) and <strong>3h (</strong>-7.34 kcal/mol) showed good binding affinity. An insilico ADME evaluation was conducted to estimate the drug likeness of synthesized compounds.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101167"},"PeriodicalIF":2.218,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554576","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 : 2024-10-18DOI: 10.1016/j.cdc.2024.101166
Luciana Alves Rodrigues dos Santos Lima , Lucas Santos Azevedo , Maria Amélia Diamantino Boaventura , Lúcia Pinheiro Santos Pimenta
Annona cornifolia, popularly known as “araticum das caatingas” and “araticum mirim,” is native to the Brazilian Cerrado and used to treat chronic ulcers. Seeds of this species were investigated by our group, yielding annonaceous acetogenins that displayed several biological activities, such as larvicidal, cytotoxic, and antioxidant properties. This work aimed to characterize two mixtures of sugars obtained from seeds using 1H and 13C NMR and evaluate their antioxidant and Artemia salina larvicidal activities. The hydromethanolic fraction from the ethanolic extract after solvent partition was fractionated on a silica gel preparative plate and on a Sephadex LH-20 column, yielding a brown solid. Another part of this fraction was acetylated with pyridine and acetic anhydride, and the resultant material was fractionated on a silica gel column, yielding other solids. Two solids were characterized as mixtures of sugars, identified as β-d-fructopyranose, β-d-fructofuranose, 1,2,3,4,6-O-acetyl-α-d-glucopyranose, 1,2,3,4,6-O-acetyl-β-d-glucopyranose, 1,2,3,4,6-O-acetyl-α-d-fructofuranose, and 1,2,3,4,6-O-acetyl-β-d-fructofuranose. The samples showed antioxidant potential in DPPH and FRAP assays. The mixture of acetylated sugars exhibited high toxicity on A. salina at all concentrations tested, with an LC50 value of 0.311 µg/mL. This is the first report of the characterization of these sugars with these biological activities for this species.
{"title":"Chemical characterization, antioxidant activity and toxicity of sugars present in Annona cornifolia (Annonaceae) seeds","authors":"Luciana Alves Rodrigues dos Santos Lima , Lucas Santos Azevedo , Maria Amélia Diamantino Boaventura , Lúcia Pinheiro Santos Pimenta","doi":"10.1016/j.cdc.2024.101166","DOIUrl":"10.1016/j.cdc.2024.101166","url":null,"abstract":"<div><div><em>Annona cornifolia</em>, popularly known as “araticum das caatingas” and “araticum mirim,” is native to the Brazilian <em>Cerrado</em> and used to treat chronic ulcers. Seeds of this species were investigated by our group, yielding annonaceous acetogenins that displayed several biological activities, such as larvicidal, cytotoxic, and antioxidant properties. This work aimed to characterize two mixtures of sugars obtained from seeds using <sup>1</sup>H and <sup>13</sup>C NMR and evaluate their antioxidant and <em>Artemia salina</em> larvicidal activities. The hydromethanolic fraction from the ethanolic extract after solvent partition was fractionated on a silica gel preparative plate and on a Sephadex LH-20 column, yielding a brown solid. Another part of this fraction was acetylated with pyridine and acetic anhydride, and the resultant material was fractionated on a silica gel column, yielding other solids. Two solids were characterized as mixtures of sugars, identified as <em>β</em>-d-fructopyranose, <em>β</em>-d-fructofuranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>α</em>-d-glucopyranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>β</em>-d-glucopyranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>α</em>-d-fructofuranose, and 1,2,3,4,6-<em>O</em>-acetyl-<em>β</em>-d-fructofuranose. The samples showed antioxidant potential in DPPH and FRAP assays. The mixture of acetylated sugars exhibited high toxicity on <em>A. salina</em> at all concentrations tested, with an LC<sub>50</sub> value of 0.311 µg/mL. This is the first report of the characterization of these sugars with these biological activities for this species.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101166"},"PeriodicalIF":2.218,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531095","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}
We provide a facile, effective, and environmentally benign synthesis procedure for bis-pyrazole analogues. This is a five-component reaction with sodium bicarbonate acting as a catalyst that involves the reaction between substituted benzaldehyde, ethyl-3-oxobutanoate, and phenylhydrazine, under microwave irradiation. Significant benefits of this technique include high yields (93–96 %), easy handling, simple workup, cost-effectiveness, clean reaction profile, green conditions, short reaction time (≤ 20 min), and no requirement for column chromatography for purification.
{"title":"A rapid, efficient microwave-assisted synthesis of novel bis-pyrazole analogues using non-toxic and cost-effective catalyst under green solvent medium","authors":"Komati Satish Kumar , Alice Rinky Robert , Adapaka Venkateswara Rao , Santosh Kumar Thainana , Singamsetty Harikrishna , Suresh Maddila","doi":"10.1016/j.cdc.2024.101165","DOIUrl":"10.1016/j.cdc.2024.101165","url":null,"abstract":"<div><div>We provide a facile, effective, and environmentally benign synthesis procedure for bis-pyrazole analogues. This is a five-component reaction with sodium bicarbonate acting as a catalyst that involves the reaction between substituted benzaldehyde, ethyl-3-oxobutanoate, and phenylhydrazine, under microwave irradiation. Significant benefits of this technique include high yields (93–96 %), easy handling, simple workup, cost-effectiveness, clean reaction profile, green conditions, short reaction time (≤ 20 min), and no requirement for column chromatography for purification.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101165"},"PeriodicalIF":2.218,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326435","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 : 2024-09-23DOI: 10.1016/j.cdc.2024.101164
Robert J. O'Reilly , Mannix P. Balanay
This study reports the gas-phase homolytic P–H BDEs of a set of 30 phosphine-type oxides (i.e., R1R2P(=O)H) obtained using the W1w thermochemical protocol. We note that the P–H BDEs (at 298 K) of the species in this dataset differ by as much as 157.2 kJ mol–1, with (H2B)2P(=O)H having the lowest BDE (249.3 kJ mol–1) and F2P(=O)H having the highest (406.5 kJ mol–1). Furthermore, using the full set of 30 all-electron, non-relativistic, vibrationless bottom-of-the-well W1w P–H BDEs as reference values, we have identified several well-performing DFT methods that could be applied to the computation of the P–H BDEs of phosphine-type oxides. The best-performing DFTs (in conjunction with the A'VTZ basis set) were shown to be MN12-SX (MAD = 1.7 kJ mol–1) and MN12-L (MAD = 2.7 kJ mol–1).
{"title":"Effect of substituents in governing the homolytic gas-phase P–H bond dissociation enthalpies of phosphine-type oxides (R1R2P(=O)H)","authors":"Robert J. O'Reilly , Mannix P. Balanay","doi":"10.1016/j.cdc.2024.101164","DOIUrl":"10.1016/j.cdc.2024.101164","url":null,"abstract":"<div><div>This study reports the gas-phase homolytic P–H BDEs of a set of 30 phosphine-type oxides (<em>i.e.</em>, R<sup>1</sup>R<sup>2</sup>P(=O)H) obtained using the W1w thermochemical protocol. We note that the P–H BDEs (at 298 K) of the species in this dataset differ by as much as 157.2 kJ mol<sup>–1</sup>, with (H<sub>2</sub>B)<sub>2</sub>P(=O)H having the lowest BDE (249.3 kJ mol<sup>–1</sup>) and F<sub>2</sub>P(=O)H having the highest (406.5 kJ mol<sup>–1</sup>). Furthermore, using the full set of 30 all-electron, non-relativistic, vibrationless bottom-of-the-well W1w P–H BDEs as reference values, we have identified several well-performing DFT methods that could be applied to the computation of the P–H BDEs of phosphine-type oxides. The best-performing DFTs (in conjunction with the A'VTZ basis set) were shown to be MN12-SX (MAD = 1.7 kJ mol<sup>–1</sup>) and MN12-L (MAD = 2.7 kJ mol<sup>–1</sup>).</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101164"},"PeriodicalIF":2.218,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418587","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 : 2024-09-18DOI: 10.1016/j.cdc.2024.101163
S. Echihi , N. Benzbiria , A. Thoume , M. Boudalia , A. Bellaouchou , M. Zertoubi , I. Warad , M. Tabyaoui , A. Zarrouk
This work aims at studying the influence of Methanolic Extract of Artemisia (MEA) on copper corrosion inhibition in 0.5 M HNO3. The study introduces a novel approach to copper corrosion inhibition in nitric acid using MEA, offering an eco-friendly, biodegradable and sustainable attributes. This aligns with modern environmental and societal concerns. In this context, experimental methods were exploited to investigate the inhibitive action of MEA. According to Potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Weight Loss measurements (WL), the increment of the inhibition efficacy (IE %) depends on the increase of MEA concentration. A maximum of 94 % was obtained in the presence of 550 ppm (MEA), which showed a decrement as temperature increased. The action of MEA was attributed to its adsorption on copper surface following Langmuir isotherm. SEM analysis showed a significant improvement in Cu surface morphology, which had a hydrophobic character after MEA addition as indicated by contact angle (CA) measurements. UV–Vis and solution analysis techniques highlighted the development of a protective layer that mitigated copper dissolution and hindered the access of aggressive ions to copper.
这项工作旨在研究青蒿甲醇提取物（MEA）对 0.5 M HNO3 中铜缓蚀作用的影响。该研究介绍了一种使用 MEA 在硝酸中抑制铜腐蚀的新方法，它具有生态友好、可生物降解和可持续的特性。这符合现代环境和社会关注的问题。在这种情况下，实验方法被用来研究 MEA 的抑制作用。根据电位极化（PDP）、电化学阻抗光谱（EIS）和失重测量（WL），抑制效力（IE %）的增加取决于 MEA 浓度的增加。在百万分之 550（MEA）的条件下，抑制率最高可达 94%，但随着温度的升高，抑制率有所下降。MEA 的作用是由于其在铜表面的吸附作用遵循了 Langmuir 等温线。扫描电子显微镜分析表明，添加 MEA 后，铜表面形态有了明显改善，接触角 (CA) 测量结果表明，铜表面具有疏水特性。紫外可见光和溶液分析技术表明，保护层的形成可减轻铜的溶解，并阻止侵蚀性离子进入铜表面。
{"title":"Methanolic extract of artemisia as a green corrosion inhibitor for copper in 0.5 M nitric acid","authors":"S. Echihi , N. Benzbiria , A. Thoume , M. Boudalia , A. Bellaouchou , M. Zertoubi , I. Warad , M. Tabyaoui , A. Zarrouk","doi":"10.1016/j.cdc.2024.101163","DOIUrl":"10.1016/j.cdc.2024.101163","url":null,"abstract":"<div><div>This work aims at studying the influence of Methanolic Extract of Artemisia (MEA) on copper corrosion inhibition in 0.5 M HNO<sub>3</sub>. The study introduces a novel approach to copper corrosion inhibition in nitric acid using MEA, offering an eco-friendly, biodegradable and sustainable attributes. This aligns with modern environmental and societal concerns. In this context, experimental methods were exploited to investigate the inhibitive action of MEA. According to Potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Weight Loss measurements (WL), the increment of the inhibition efficacy (IE %) depends on the increase of MEA concentration. A maximum of 94 % was obtained in the presence of 550 ppm (MEA), which showed a decrement as temperature increased. The action of MEA was attributed to its adsorption on copper surface following Langmuir isotherm. SEM analysis showed a significant improvement in Cu surface morphology, which had a hydrophobic character after MEA addition as indicated by contact angle (CA) measurements. UV–Vis and solution analysis techniques highlighted the development of a protective layer that mitigated copper dissolution and hindered the access of aggressive ions to copper.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101163"},"PeriodicalIF":2.218,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324176","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 : 2024-08-31DOI: 10.1016/j.cdc.2024.101162
Krishna Babu Alapati , Dasari Sravani , S. Gouthamsri , Sailaja BBV , Saritha B , Somaiah Nalla
A new library of various aryl derivatives of (pyridin-4-yl)imidazo[1,5-a]pyridin-1-yl)oxazoles (10a-j) and their chemical structures were confirmed by analytical data. Further, the newly derived aryl derivatives (10a-j) were evaluated for their preliminary anticancer applications towards four human cancer cell lines, such as human prostate cancer (PC3), human lung cancer (A549), human breast cancer (MCF-7) & human ovarian cancer (A2780) by employing the MTT method. Most of the evaluated compounds displayed remarkable activity as compared with the standard reference, etoposide. The results found that these compounds (10a, 10b, 10c, 10d and 10e) showed more potent activity than standard. Among them, the compound 10a with 3,4,5-trimethoxy electron donating substituent on the aryl skeleton exhibited most promising activity (PC3 = 0.12±0.096 µM; A549=0.43±0.087 µM; MCF-7 = 0.21±0.093 µM & A2780=0.47±0.083 µM.
{"title":"Design, synthesis and biological various aryl derivatives of (pyridin-4-yl) imidazo[1,5-a]pyridin-1-yl)oxazoles as anticancer agents","authors":"Krishna Babu Alapati , Dasari Sravani , S. Gouthamsri , Sailaja BBV , Saritha B , Somaiah Nalla","doi":"10.1016/j.cdc.2024.101162","DOIUrl":"10.1016/j.cdc.2024.101162","url":null,"abstract":"<div><div>A new library of various aryl derivatives of (pyridin-4-yl)imidazo[1,5-a]pyridin-1-yl)oxazoles (<strong>10a-j</strong>) and their chemical structures were confirmed by analytical data. Further, the newly derived aryl derivatives (<strong>10a-</strong>j) were evaluated for their preliminary anticancer applications towards four human cancer cell lines, such as human prostate cancer (PC3), human lung cancer (A549), human breast cancer (MCF-7) & human ovarian cancer (A2780) by employing the MTT method. Most of the evaluated compounds displayed remarkable activity as compared with the standard reference, etoposide. The results found that these compounds (<strong>10a, 10b, 10c, 10d</strong> and <strong>10e</strong>) showed more potent activity than standard. Among them, the compound <strong>10a</strong> with 3,4,5-trimethoxy electron donating substituent on the aryl skeleton exhibited most promising activity (PC3 = 0.12±0.096 µM; A549=0.43±0.087 µM; MCF-7 = 0.21±0.093 µM & A2780=0.47±0.083 µM.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101162"},"PeriodicalIF":2.218,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357467","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 : 2024-08-26DOI: 10.1016/j.cdc.2024.101161
Andrei V. Erkin, Viktor I. Krutikov
Herein, attempts at hydrazinolysis of 1-methyl-1H-benzo[d]imidazole-2-sulfonic acid 6 and its potassium salt 9 have been reported. None of them resulted in the isolation of 2-hydrazinyl-1-methyl-1H-benzo[d]imidazole 3. Instead, 1-methyl-1H-benzo[d]imidazol-2(3H)-one 10 was obtained in some cases. The hydrazinolysis failure may be due to the aerobic oxidation of hydrazine 3in situ. To get into the background for the reaction, the highest occupied molecular orbitals (HOMOs) of compound 3 and relatively oxidation-resistible 2-hydrazinyl-1H-benzo[d]imidazole 11 were comparatively considered. Based on the analysis of the regions of highest density of HOMOs in both hydrazines, the aminoguanidine moiety in compound 3 appeared to be more susceptible to oxidation as compared to the moiety in compound 11.
{"title":"Aerobic oxidation of 2-hydrazinyl-1-methyl-1H-benzo[d]imidazole in situ: A quantum chemical insight into the reaction background","authors":"Andrei V. Erkin, Viktor I. Krutikov","doi":"10.1016/j.cdc.2024.101161","DOIUrl":"10.1016/j.cdc.2024.101161","url":null,"abstract":"<div><p>Herein, attempts at hydrazinolysis of 1-methyl-<em>1H</em>-benzo<em>[d]</em>imidazole-2-sulfonic acid <strong>6</strong> and its potassium salt <strong>9</strong> have been reported. None of them resulted in the isolation of 2-hydrazinyl-1-methyl-<em>1H</em>-benzo<em>[d]</em>imidazole <strong>3</strong>. Instead, 1-methyl-<em>1H</em>-benzo<em>[d]</em>imidazol-2(<em>3H</em>)-one <strong>10</strong> was obtained in some cases. The hydrazinolysis failure may be due to the aerobic oxidation of hydrazine <strong>3</strong> <em>in situ</em>. To get into the background for the reaction, the highest occupied molecular orbitals (HOMOs) of compound <strong>3</strong> and relatively oxidation-resistible 2-hydrazinyl-<em>1H</em>-benzo<em>[d]</em>imidazole <strong>11</strong> were comparatively considered. Based on the analysis of the regions of highest density of HOMOs in both hydrazines, the aminoguanidine moiety in compound <strong>3</strong> appeared to be more susceptible to oxidation as compared to the moiety in compound <strong>11</strong>.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"53 ","pages":"Article 101161"},"PeriodicalIF":2.218,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142097165","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 : 2024-08-15DOI: 10.1016/j.cdc.2024.101160
Sevara M. Allabergenova , Fazliddin A. Zulpanov , Nasiba B. Pirnazarova , Ubaydulla M. Yakubov , Kosim O. Zokhidov , Sirojiddin S. Abdullayev , Azimjon А. Mamadrakhimov , Jamshid M. Ashurov , Akmaljon G. Tojiboev , Burkhon Zh. Elmuradov
2H(Methyl)-3-alkylquinazolin-4(3H)-ones were synthesized by reactions of 2H(methyl)quinazolin-4(3H)-ones with alkyl halides. The obtained 2H(methyl)-3-alkylquinazolin-4(3H)-ones were subjected to one-pot synthesis in the presence of chlorosulfonic acid and ammonia, primary sulfonamides among bicyclic quinazolines were synthesized and were characterized by 1H NMR, 13C NMR, IR and mass spectral data. The crystal structure of 2-methyl-3‑butyl‑4-oxo-3,4-dihydroquinazoline-6-sulfonamide was determined by the single-crystal X-ray diffraction method at 293 K.
通过 2H(甲基)喹唑啉-4(3H)-酮与烷基卤化物的反应合成了 2H(甲基)-3-烷基喹唑啉-4(3H)-酮。得到的 2H(甲基)-3-烷基喹唑啉-4(3H)-酮在氯磺酸和氨存在下进行了一锅合成，合成了双环喹唑啉类中的初级磺酰胺，并通过 1H NMR、13C NMR、IR 和质谱数据对其进行了表征。在 293 K 温度下，用单晶 X 射线衍射法测定了 2-甲基-3-丁基-4-氧代-3,4-二氢喹唑啉-6-磺酰胺的晶体结构。
{"title":"Design and one-pot synthesis of 2H(methyl)-3-alkyl-4-oxo-3,4-dihydroquinazoline-6-sulfonamides","authors":"Sevara M. Allabergenova , Fazliddin A. Zulpanov , Nasiba B. Pirnazarova , Ubaydulla M. Yakubov , Kosim O. Zokhidov , Sirojiddin S. Abdullayev , Azimjon А. Mamadrakhimov , Jamshid M. Ashurov , Akmaljon G. Tojiboev , Burkhon Zh. Elmuradov","doi":"10.1016/j.cdc.2024.101160","DOIUrl":"10.1016/j.cdc.2024.101160","url":null,"abstract":"<div><p>2H(Methyl)-3-alkylquinazolin-4(3H)-ones were synthesized by reactions of 2H(methyl)quinazolin-4(3H)-ones with alkyl halides. The obtained 2H(methyl)-3-alkylquinazolin-4(3H)-ones were subjected to one-pot synthesis in the presence of chlorosulfonic acid and ammonia, primary sulfonamides among bicyclic quinazolines were synthesized and were characterized by <sup>1</sup>H NMR, <sup>13</sup>C NMR, IR and mass spectral data. The crystal structure of 2-methyl-3‑butyl‑4-oxo-3,4-dihydroquinazoline-6-sulfonamide was determined by the single-crystal X-ray diffraction method at 293 K.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"53 ","pages":"Article 101160"},"PeriodicalIF":2.218,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142058337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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