Pub Date : 2024-07-04DOI: 10.1016/j.cdc.2024.101155
Soleil Chapman, Innis Michael, Walter Malone
We present a high-throughput screening of thiophene (SC4Hs) on bimetallic (100) surfaces in select adsorption sites. We present the adsorption energies, charge transfer to the S atom, and C-S bond lengths on each of the surfaces studied. We note that thiophene remains intact over the majority of the bimetallic surfaces, only breaking C-S bonds over 33 of the 1131 different surfaces studied. Overall, we note a positive correlation between charge transfer to the S atom and C-S bond lengths. We also report that many of the surfaces experience a large buckling of the first layer of the surface. We have made this dataset publicly available in the hopes that it will aid the search for novel hydrodesulfurization catalysts and aid the progress of employing machine learning in chemistry.
{"title":"High-throughput thiophene adsorption calculations on bimetallic surfaces","authors":"Soleil Chapman, Innis Michael, Walter Malone","doi":"10.1016/j.cdc.2024.101155","DOIUrl":"10.1016/j.cdc.2024.101155","url":null,"abstract":"<div><p>We present a high-throughput screening of thiophene (SC<sub>4</sub>H<sub>s</sub>) on bimetallic (100) surfaces in select adsorption sites. We present the adsorption energies, charge transfer to the S atom, and C-S bond lengths on each of the surfaces studied. We note that thiophene remains intact over the majority of the bimetallic surfaces, only breaking C-S bonds over 33 of the 1131 different surfaces studied. Overall, we note a positive correlation between charge transfer to the S atom and C-S bond lengths. We also report that many of the surfaces experience a large buckling of the first layer of the surface. We have made this dataset publicly available in the hopes that it will aid the search for novel hydrodesulfurization catalysts and aid the progress of employing machine learning in chemistry.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101155"},"PeriodicalIF":2.218,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141577412","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 : 2024-06-25DOI: 10.1016/j.cdc.2024.101154
Asterios Pantokratoras
A serious error exists in the above paper.
上述论文中存在一个严重错误。
{"title":"Comment on the paper \"Efficient effects of chemical reactions and thermal radiationon unsteady magnetohydrodynamic mixed convection in hybrid nanofluid flow over a nonlinearly stretched sheet, S.K.Prasanna Lakshmi, S. Sreedhar, Charankumar Ganteda, S. Maddila, Chemical Data Collections 50(2024) 101124\"","authors":"Asterios Pantokratoras","doi":"10.1016/j.cdc.2024.101154","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101154","url":null,"abstract":"<div><p>A serious error exists in the above paper.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101154"},"PeriodicalIF":2.218,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141479611","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}
A new library of chalcone functionality bearing benzothiazol-oxazole-pyrazine (10a-j) derivatives were designed, synthesized and screened for their anticancer activity against four human cancer cell lines such as MCF-7 (breast cancer), A549 (lung cancer), Colo-205 (colon cancer) & A2780 (ovarian cancer) by employing the MTT assay. The results were compared with the etoposide used as a positive control. Most of the tested compounds displayed good to moderate activity compared to etoposide. Among them, compound 10j showed potent anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines with IC50 values of 0.01 ± 0.0073 µM, 0.03 ± 0.0087 µM, 0.06 ± 0.0066 µM, and 0.13 ± 0.055 µM respectively
{"title":"Design, synthesis and anticancer evaluation of chalcone functionality bearing benzothiazol-oxazole-pyrazine as anticancer agents","authors":"P. Venkata Ramana Reddy , Dasari Sravani , Dittakavi Ramachandran , Ponnuri Bharath","doi":"10.1016/j.cdc.2024.101153","DOIUrl":"10.1016/j.cdc.2024.101153","url":null,"abstract":"<div><p>A new library of chalcone functionality bearing benzothiazol-oxazole-pyrazine (<strong>10a-j</strong>) derivatives were designed, synthesized and screened for their anticancer activity against four human cancer cell lines such as MCF-7 (breast cancer), A549 (lung cancer), Colo-205 (colon cancer) & A2780 (ovarian cancer) by employing the MTT assay. The results were compared with the etoposide used as a positive control. Most of the tested compounds displayed good to moderate activity compared to etoposide. Among them, compound <strong>10j</strong> showed potent anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines with IC<sub>50</sub> values of 0.01 ± 0.0073 µM, 0.03 ± 0.0087 µM, 0.06 ± 0.0066 µM, and 0.13 ± 0.055 µM respectively</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101153"},"PeriodicalIF":2.218,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141623043","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 : 2024-06-14DOI: 10.1016/j.cdc.2024.101148
Anusuya Dutta, Jasdeep Kaur, Akhil Saxena
The impact of an extract from the Clerodendrum serratum plant on steel corrosion in a sulfuric acid solution was examined using weight loss analysis and electrochemical impedance spectroscopy (EIS). This research delves into the synergistic corrosion inhibition efficiency of Clerodendrum serratum in the presence of KCl. This extract contains Apigenin, Hispidulin, 7- hydroxyflavanone, Oleanolic acid, β-sitosterol, Campesterol, Stigmasterol, Ursolic acid, Serratin, Spinasterol, Queretaroic acid etc. The anti-corrosive properties of this extract are primarily attributed to the presence of numerous bonds and heteroatoms in its phytochemical composition. Instrumentation such as UV analysis provides detailed insights into molecular interactions, aiding in the understanding of inhibitive mechanisms. The effectiveness of corrosion inhibition improves as the concentration of plant extract is raised up to 3000 ppm. Utilizing Potentiodynamic polarization (PDP) examination, achieving 88.6 % efficiency without KCl and 93.05 % in the presence of KCl demonstrates a comprehensive approach for improving protective characteristics in practical applications.
{"title":"Boosting the corrosion inhibition efficiency of the Clerodendrum serratum extract for steel in the presence of KCl","authors":"Anusuya Dutta, Jasdeep Kaur, Akhil Saxena","doi":"10.1016/j.cdc.2024.101148","DOIUrl":"10.1016/j.cdc.2024.101148","url":null,"abstract":"<div><p>The impact of an extract from the <em>Clerodendrum serratum</em> plant on steel corrosion in a sulfuric acid solution was examined using weight loss analysis and electrochemical impedance spectroscopy (EIS). This research delves into the synergistic corrosion inhibition efficiency of <em>Clerodendrum serratum</em> in the presence of KCl. This extract contains Apigenin, Hispidulin, 7- hydroxyflavanone, Oleanolic acid, β-sitosterol, Campesterol, Stigmasterol, Ursolic acid, Serratin, Spinasterol, Queretaroic acid etc. The anti-corrosive properties of this extract are primarily attributed to the presence of numerous bonds and heteroatoms in its phytochemical composition. Instrumentation such as UV analysis provides detailed insights into molecular interactions, aiding in the understanding of inhibitive mechanisms. The effectiveness of corrosion inhibition improves as the concentration of plant extract is raised up to 3000 ppm. Utilizing Potentiodynamic polarization (PDP) examination, achieving 88.6 % efficiency without KCl and 93.05 % in the presence of KCl demonstrates a comprehensive approach for improving protective characteristics in practical applications.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101148"},"PeriodicalIF":2.218,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141408873","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 : 2024-06-10DOI: 10.1016/j.cdc.2024.101151
Ahmad Zulfiqar , Irshad Ullah Khan , Muhammad Nabi , Hayat Ullah , Naveed Iqbal , Benish Zeb , Amjad Hussain , Daud Khan , Abdur Rab , Sayyed Muhammad Junaid , Muhammad Taha , Syed Adnan Ali Shah , Fazal Rahim
A total of Twenty two (22) derivatives of benzohydrazide bearing Schiff base have been synthesized, characterized through 1HNMR, 13C NMR and screened against cholinesterase inhibitory potentials. All the adducts (1–22) showed varying degree of cholinesterase inhibitory potential IC50 ranging between 13.23 ± 0.02 to 59.09 ± 1.22 µM against acetylcholinesterase, with IC50 values ranging from 23.55 ± 0.32 to 61.55 ± 0.58 µM against butyrylcholinesterase. Among the series analogs 1, 3, 8, 12, 14, 15, 17, 18 and 22 with IC50 values 20.05 ± 0.13, 17.32 ± 0.15, 14.32 ± 0.97, 23.33 ± 0.56, 18.02 ± 0.09, 19.05 ± 0.13, 15.11 ± 0.23, 13.23 ± 0.02, and 22.57 ± 0.09 µM respectively showed excellent inhibitory potential against acetylcholinesterase and with IC50 values 31.46 ± 0.98, 26.06 ± 0.08, 25.33 ± 1.49, 30.12 ± 0.78, 28.11 ± 0.5, 29.33 ± 0.19, 25.37 ± 0.47, 23.55 ± 0.32 and 33.12 ± 0.78 against butylcholinesterase as compared to the standard Galanthamine. All other analogs showed moderate inhibitory potential. A structure-activity relationship has been established for all compounds. Through molecular docking studies, the interactions between compounds with the enzyme active sites were confirmed.
{"title":"Synthesis and biological evaluation of substituted benzohydrazide Schiff base adduct as potential cholinesterase inhibitors","authors":"Ahmad Zulfiqar , Irshad Ullah Khan , Muhammad Nabi , Hayat Ullah , Naveed Iqbal , Benish Zeb , Amjad Hussain , Daud Khan , Abdur Rab , Sayyed Muhammad Junaid , Muhammad Taha , Syed Adnan Ali Shah , Fazal Rahim","doi":"10.1016/j.cdc.2024.101151","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101151","url":null,"abstract":"<div><p>A total of Twenty two (<strong>22</strong>) derivatives of benzohydrazide bearing Schiff base have been synthesized, characterized through <sup>1</sup>HNMR, <sup>13</sup>C NMR and screened against cholinesterase inhibitory potentials. All the adducts (<strong>1–22</strong>) showed varying degree of cholinesterase inhibitory potential IC<sub>50</sub> ranging between 13.23 ± 0.02 to 59.09 ± 1.22 <em>µ</em>M against acetylcholinesterase, with IC<sub>50</sub> values ranging from 23.55 ± 0.32 to 61.55 ± 0.58 <em>µ</em>M against butyrylcholinesterase. Among the series analogs <strong>1, 3, 8, 12, 14, 15, 17, 18</strong> and <strong>22</strong> with IC<sub>50</sub> values 20.05 ± 0.13, 17.32 ± 0.15, 14.32 ± 0.97, 23.33 ± 0.56, 18.02 ± 0.09, 19.05 ± 0.13, 15.11 ± 0.23, 13.23 ± 0.02, and 22.57 ± 0.09 <em>µ</em>M respectively showed excellent inhibitory potential against acetylcholinesterase and with IC<sub>50</sub> values 31.46 ± 0.98, 26.06 ± 0.08, 25.33 ± 1.49, 30.12 ± 0.78, 28.11 ± 0.5, 29.33 ± 0.19, 25.37 ± 0.47, 23.55 ± 0.32 and 33.12 ± 0.78 against butylcholinesterase as compared to the standard Galanthamine. All other analogs showed moderate inhibitory potential. A structure-activity relationship has been established for all compounds. Through molecular docking studies, the interactions between compounds with the enzyme active sites were confirmed.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101151"},"PeriodicalIF":2.218,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141435026","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 : 2024-06-07DOI: 10.1016/j.cdc.2024.101149
Mohit Jaiswal, Akhil Saxena, Jasdeep Kaur
This work investigates the possibility of using expired Febuxostat, a drug mainly used to treat gout, as a corrosion inhibitor for steel in solutions containing Hydrochloric acid (HCl), which is an unusual but potentially successful approach. The goal of this research is to recycle pharmaceutical waste for useful purposes while also meeting the requirement for sustainable and economical corrosion mitigation techniques. The study includes various analytical techniques, like SEM, weight loss, electrochemical techniques, and density functional theory (DFT) to evaluate the efficacy of expired febuxostat as a corrosion inhibitor for steel in 0.5 M HCl solution. The EIS and PDP curve results showed a direct correlation between the concentration of Febuxostat and the inhibition efficiency. The active center of the electrode surface is blocked by the drug molecules, which reduces the corrosion mechanism. The data from the Langmuir adsorption isotherm validates a physiochemical process. Moreover, SEM investigations show that steel has a smoother surface. The adsorption behavior of Febuxostat molecules on the steel surface is investigated, providing insight into the chemical mechanisms underlying the inhibitory effect.
这项研究探讨了在含有盐酸(HCl)的溶液中使用过期非布索坦(一种主要用于治疗痛风的药物)作为钢材缓蚀剂的可能性,这是一种不同寻常但可能成功的方法。这项研究的目标是回收制药废料用于有用的目的,同时满足对可持续和经济的缓蚀技术的要求。研究采用了各种分析技术,如扫描电镜、失重、电化学技术和密度泛函理论(DFT),以评估过期非布索坦作为 0.5 M HCl 溶液中钢的缓蚀剂的功效。EIS 和 PDP 曲线结果表明,非布索坦的浓度与缓蚀效率直接相关。电极表面的活性中心被药物分子阻挡,从而降低了腐蚀机理。朗缪尔吸附等温线的数据验证了一种生化过程。此外,扫描电镜研究表明,钢的表面更加光滑。通过研究非布索坦分子在钢表面的吸附行为,可以深入了解抑制作用的化学机制。
{"title":"Application of expired Febuxostat drug as an effective corrosion inhibitor for steel in acidic medium: Experimental and theoretical studies","authors":"Mohit Jaiswal, Akhil Saxena, Jasdeep Kaur","doi":"10.1016/j.cdc.2024.101149","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101149","url":null,"abstract":"<div><p>This work investigates the possibility of using expired Febuxostat, a drug mainly used to treat gout, as a corrosion inhibitor for steel in solutions containing Hydrochloric acid (HCl), which is an unusual but potentially successful approach. The goal of this research is to recycle pharmaceutical waste for useful purposes while also meeting the requirement for sustainable and economical corrosion mitigation techniques. The study includes various analytical techniques, like SEM, weight loss, electrochemical techniques, and density functional theory (DFT) to evaluate the efficacy of expired febuxostat as a corrosion inhibitor for steel in 0.5 M HCl solution. The EIS and PDP curve results showed a direct correlation between the concentration of Febuxostat and the inhibition efficiency. The active center of the electrode surface is blocked by the drug molecules, which reduces the corrosion mechanism. The data from the Langmuir adsorption isotherm validates a physiochemical process. Moreover, SEM investigations show that steel has a smoother surface. The adsorption behavior of Febuxostat molecules on the steel surface is investigated, providing insight into the chemical mechanisms underlying the inhibitory effect.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101149"},"PeriodicalIF":2.218,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322552","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 : 2024-06-06DOI: 10.1016/j.cdc.2024.101150
Uday Sahu, Shriram Kunjam
The present study explores the green synthesis of silver nanoparticles (AgNPs) using Urginea indica (Roxb.) Kunth bulb extract, emphasizes its eco-friendly and cost-effective nature. Characterization techniques, including UV-Vis Spectrophotometer, FTIR spectroscopy, XRD, and TEM, confirmed the successful synthesis, revealing spherical AgNPs with a size range of 9-30 nm. In antimicrobial activity, these nanoparticles exhibited significant growth inhibition activity against bacteria like Pseudomonas aeruginosa (22.66 ± 3.05 mm), S. aureus (15.33 ± 0.57 mm), E. coli (14 ± 1 mm), and fungi like Candida albicans (35.6 mm), with a notable zone of inhibition. The phytochemical analysis of the bulb extract reveals that it has various bioactive compounds, such as phenols, flavonoids, saponins, glycosides, terpenoids, and steroids, likely contributing to the reduction and stabilization of AgNPs. The green synthesis process was used for its simplicity, cleanliness, and lack of pollutants. The study shows how natural resources can be used to develop nanoparticles to fight against increasing drug resistance problems.
{"title":"Green synthesis and characterization of silver (Ag) nanoparticles from aqueous bulb extract of Urginea indica (Roxb.) Kunth and its antimicrobial activity","authors":"Uday Sahu, Shriram Kunjam","doi":"10.1016/j.cdc.2024.101150","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101150","url":null,"abstract":"<div><p>The present study explores the green synthesis of silver nanoparticles (AgNPs) using <em>Urginea indica</em> (Roxb.) Kunth bulb extract, emphasizes its eco-friendly and cost-effective nature. Characterization techniques, including UV-Vis Spectrophotometer, FTIR spectroscopy, XRD, and TEM, confirmed the successful synthesis, revealing spherical AgNPs with a size range of 9-30 nm. In antimicrobial activity, these nanoparticles exhibited significant growth inhibition activity against bacteria like <em>Pseudomonas aeruginosa</em> (22.66 ± 3.05 mm), <em>S. aureus</em> (15.33 ± 0.57 mm)<em>, E. coli</em> (14 ± 1 mm), and fungi like <em>Candida albicans</em> (35.6 mm), with a notable zone of inhibition. The phytochemical analysis of the bulb extract reveals that it has various bioactive compounds, such as phenols, flavonoids, saponins, glycosides, terpenoids, and steroids, likely contributing to the reduction and stabilization of AgNPs. The green synthesis process was used for its simplicity, cleanliness, and lack of pollutants. The study shows how natural resources can be used to develop nanoparticles to fight against increasing drug resistance problems.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101150"},"PeriodicalIF":2.218,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141328414","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 : 2024-06-02DOI: 10.1016/j.cdc.2024.101147
Khasim Saheb Shaik , Saritha N , Nagendra Reddy G
A new series of amides of pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazoles (13a-j) have been developed and confirmed by 1HNMR, 13CNMR and mass spectral data. Further, in the vitro anticancer activity of newly prepared compounds 13a-j was examined against four human cancer cell lines including MCF-7 & MDA MB-231 (human breast cancer), A549 (human lung cancer) and DU-145 (human prostate cancer) by employing the MTT assay, and using etoposide as a standard reference. These results indicated that the most of the derivatives displayed excellent to moderate anticancer activity. Among the five compounds 13a, 13b, 13c, 13d and 13e demonstrated remarkable activity as standard. One of the compounds 13a displayed excellent activity.
{"title":"Rational design, synthesis, and anticancer evaluation of amide derivatives of Pyridin3-yl)imidazo[2,1-b][1,3,4]thiadiazole linked 1,3,4-oxadiazoles","authors":"Khasim Saheb Shaik , Saritha N , Nagendra Reddy G","doi":"10.1016/j.cdc.2024.101147","DOIUrl":"10.1016/j.cdc.2024.101147","url":null,"abstract":"<div><p>A new series of amides of pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazoles (<strong>13a-j</strong>) have been developed and confirmed by <sup>1</sup>HNMR, <sup>13</sup>CNMR and mass spectral data. Further, in the vitro anticancer activity of newly prepared compounds <strong>13a-j</strong> was examined against four human cancer cell lines including MCF-7 & MDA MB-231 (human breast cancer), A549 (human lung cancer) and DU-145 (human prostate cancer) by employing the MTT assay, and using etoposide as a standard reference. These results indicated that the most of the derivatives displayed excellent to moderate anticancer activity. Among the five compounds <strong>13a, 13b, 13c, 13d</strong> and <strong>13e</strong> demonstrated remarkable activity as standard. One of the compounds <strong>13a</strong> displayed excellent activity.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101147"},"PeriodicalIF":2.218,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141281276","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}
A new library of sulfonamide derivatives of benzothiazol-quinoline-pyrazole (11a-j) were design and synthesized and their chemical structures were confirmed by 1HNMR, 13CNMR and mass spectral data. Further, all derivatives were evaluated for their preliminary anticancer applications against a panel of four human cancer cell lines such as prostate cancer cell (PC3), lung cancer cell (A549), breast cancer cell (MCF-7) and prostate cancer cell (DU-145) by using of MTT method and the obtained results were expressed with IC50 µM. Most of the screened compounds were displayed moderate to good activity and etoposide utilized as positive control. Among them, five compounds 11a, 11b, 11h, 11i and 11j were revealed more potent activities.
{"title":"Design, synthesis and biological evaluation of sulfonamide derivatives of Benzothiazol-Quinoline-Pyrazoles as anticancer agents","authors":"Perugu Edukondalu , Reddymasu Sireesha , Pushpalatha Kavuluri , Paila Suresh , Gadupudi Purna Chandra Rao , Choragudi Chandrasekhar , Rudraraju Ramesh Raju","doi":"10.1016/j.cdc.2024.101136","DOIUrl":"10.1016/j.cdc.2024.101136","url":null,"abstract":"<div><p>A new library of sulfonamide derivatives of benzothiazol-quinoline-pyrazole (<strong>11a-j</strong>) were design and synthesized and their chemical structures were confirmed by <sup>1</sup>HNMR, <sup>13</sup>CNMR and mass spectral data. Further, all derivatives were evaluated for their preliminary anticancer applications against a panel of four human cancer cell lines such as prostate cancer cell (PC3), lung cancer cell (A549), breast cancer cell (MCF-7) and prostate cancer cell (DU-145) by using of MTT method and the obtained results were expressed with IC<sub>50</sub> µM. Most of the screened compounds were displayed moderate to good activity and etoposide utilized as positive control. Among them, five compounds <strong>11a, 11b, 11</strong> <strong>h, 11i</strong> and <strong>11j</strong> were revealed more potent activities.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101136"},"PeriodicalIF":2.218,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140933141","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}
This paper investigates the mixed convective pour of a nanofluid through warmth as well as accumulation transport induced by the vertical rotation of a permeable truncated cone. The study considers convective-type thermal boundary conditions and zero nanoparticle mass flux conditions. The effects of thermophoresis and Brownian motion have been integrated into the present nanofluid model. To transform the coupled non-linear border line sheet equations into dimensionless partial differential equations, a set of non-similarity transformations is introduced. The ensuing PDEs are then numerically figured out using a Spectral collocation method in conjunction with the local linearization technique. To authenticate the numerical technique, the obtained outcomes are in contrast to with established findings in a specific case. The manipulate of a variety of corporeal constraints inactive on the tangential and swirl velocities of the nanofluid, as well as warmth, hard volume fraction, as well as exterior drag, warmth, as well as accumulation transport characteristics, are discussed.
{"title":"Effects of convective heating and suction/injection on mixed convective flow of a nanofluid over rotating truncated cone","authors":"Chandaka Uma Sankar , Sreedhar Sobhanapuram , S.V.V Rama Devi , Suresh Maddila","doi":"10.1016/j.cdc.2024.101144","DOIUrl":"10.1016/j.cdc.2024.101144","url":null,"abstract":"<div><p>This paper investigates the mixed convective pour of a nanofluid through warmth as well as accumulation transport induced by the vertical rotation of a permeable truncated cone. The study considers convective-type thermal boundary conditions and zero nanoparticle mass flux conditions. The effects of thermophoresis and Brownian motion have been integrated into the present nanofluid model. To transform the coupled non-linear border line sheet equations into dimensionless partial differential equations, a set of non-similarity transformations is introduced. The ensuing PDEs are then numerically figured out using a Spectral collocation method in conjunction with the local linearization technique. To authenticate the numerical technique, the obtained outcomes are in contrast to with established findings in a specific case. The manipulate of a variety of corporeal constraints inactive on the tangential and swirl velocities of the nanofluid, as well as warmth, hard volume fraction, as well as exterior drag, warmth, as well as accumulation transport characteristics, are discussed.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101144"},"PeriodicalIF":2.218,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141135220","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}