Pub Date : 2025-01-07DOI: 10.1016/j.cdc.2025.101181
N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk
In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10−3M and a T of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.
{"title":"Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment","authors":"N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk","doi":"10.1016/j.cdc.2025.101181","DOIUrl":"10.1016/j.cdc.2025.101181","url":null,"abstract":"<div><div>In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10<sup>−3</sup>M and a <em>T</em> of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101181"},"PeriodicalIF":2.218,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097210","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 : 2024-12-01DOI: 10.1016/j.cdc.2024.101174
Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun
Crude oil extraction is often associated with spillage leading to environmental pollution. The present study investigates the application of sodium alginate chitosan hydrogel polyelectrolyte complex adsorbent in the treatment of crude oil-polluted water. Chitosan was mixed with sodium alginate in nine ratios (1:9 to 9:1), and examined based on pH and concentration of pollution, in relation to the proportion of hydrogel-polyelectrolyte adsorbent. The efficiency of the preparation was evaluated using batch adsorption isotherm. X-ray diffraction and scanning electron microscopy of the hydrogel were carried out to evaluate the impact of surface area on adsorption. The results obtained revealed that adsorption was significantly affected by pH, adsorbent ratio and crude oil concentration. Specifically, there was a decline in adsorption as pH increased. Higher ratio of chitosan to sodium alginate also resulted in less crude oil adsorption. Overall, the study revealed the adsorption potential of SACHPC adsorbent in remediating crude oil pollution.
{"title":"Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage","authors":"Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun","doi":"10.1016/j.cdc.2024.101174","DOIUrl":"10.1016/j.cdc.2024.101174","url":null,"abstract":"<div><div>Crude oil extraction is often associated with spillage leading to environmental pollution. The present study investigates the application of sodium alginate chitosan hydrogel polyelectrolyte complex adsorbent in the treatment of crude oil-polluted water. Chitosan was mixed with sodium alginate in nine ratios (1:9 to 9:1), and examined based on pH and concentration of pollution, in relation to the proportion of hydrogel-polyelectrolyte adsorbent. The efficiency of the preparation was evaluated using batch adsorption isotherm. X-ray diffraction and scanning electron microscopy of the hydrogel were carried out to evaluate the impact of surface area on adsorption. The results obtained revealed that adsorption was significantly affected by pH, adsorbent ratio and crude oil concentration. Specifically, there was a decline in adsorption as pH increased. Higher ratio of chitosan to sodium alginate also resulted in less crude oil adsorption. Overall, the study revealed the adsorption potential of SACHPC adsorbent in remediating crude oil pollution.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101174"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757543","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 : 2024-12-01DOI: 10.1016/j.cdc.2024.101172
N. Punitha , A. Parvathi Priya
The popularity of triazoles for metal corrosion inhibition has increased in recent years. These compounds form a protective film over the metal, which inhibits the interaction among the corrosive agent and metal. By blocking the sites where corrosion typically occurs, triazoles significantly extend the lifespan of metal structures. This makes them an effective and economical choice for various industrial applications. This study explores the ability of 4–nitro–1–octyl–5–phenyl–1H–1,2,3–triazole (NOPT) to inhibit corrosion. The structure of the investigated inhibitor was determined using Proton Nuclear Magnetic Resonance and Carbon–13 Nuclear Magnetic Resonance (1H NMR and 13C NMR) spectroscopy, while its purity was confirmed using Thin Layer Chromatography (TLC). The anticorrosive properties of NOPT on mild steel (MS) samples immersed in 1.0 M HCl were investigated by electrochemical and chemical methods. The inhibitory performance of NOPT was evaluated using scanning electron microscopy (SEM), energy dispersive X–ray spectrometer (EDS) and an atomic force microscope (AFM). The inhibitor reaches its maximum inhibition efficiency of 88.78 % at 150 ppm when the temperature is 302 K. NOPT was found to regulate both cathodic and anodic reactions, and the Langmuir model followed the adsorption isotherm. Based on thermodynamic parameter values, it is suggested that triazoles molecules are physically adsorbed on MS surfaces. Density functional theory (DFT) of NOPT in gas and water phases aligns well with experimental findings. SEM and AFM images indicate that the MS sample immersed in an acidic solution with studied triazole derivative has a smoother surface compared to the acidic solution without the inhibitor. EDS findings confirmed the existence of NOPT molecules on the metal surface.
{"title":"Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach","authors":"N. Punitha , A. Parvathi Priya","doi":"10.1016/j.cdc.2024.101172","DOIUrl":"10.1016/j.cdc.2024.101172","url":null,"abstract":"<div><div>The popularity of triazoles for metal corrosion inhibition has increased in recent years. These compounds form a protective film over the metal, which inhibits the interaction among the corrosive agent and metal. By blocking the sites where corrosion typically occurs, triazoles significantly extend the lifespan of metal structures. This makes them an effective and economical choice for various industrial applications. This study explores the ability of 4–nitro–1–octyl–5–phenyl–1H–1,2,3–triazole (NOPT) to inhibit corrosion. The structure of the investigated inhibitor was determined using Proton Nuclear Magnetic Resonance and Carbon–13 Nuclear Magnetic Resonance (<sup>1</sup>H NMR and <sup>13</sup>C NMR) spectroscopy, while its purity was confirmed using Thin Layer Chromatography (TLC). The anticorrosive properties of NOPT on mild steel (MS) samples immersed in 1.0 M HCl were investigated by electrochemical and chemical methods. The inhibitory performance of NOPT was evaluated using scanning electron microscopy (SEM), energy dispersive X–ray spectrometer (EDS) and an atomic force microscope (AFM). The inhibitor reaches its maximum inhibition efficiency of 88.78 % at 150 ppm when the temperature is 302 K. NOPT was found to regulate both cathodic and anodic reactions, and the Langmuir model followed the adsorption isotherm. Based on thermodynamic parameter values, it is suggested that triazoles molecules are physically adsorbed on MS surfaces. Density functional theory (DFT) of NOPT in gas and water phases aligns well with experimental findings. SEM and AFM images indicate that the MS sample immersed in an acidic solution with studied triazole derivative has a smoother surface compared to the acidic solution without the inhibitor. EDS findings confirmed the existence of NOPT molecules on the metal surface.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101172"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748085","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 : 2024-12-01DOI: 10.1016/j.cdc.2024.101175
Azam Meydani, Mohammad Ali Amrollahi, Zahra Zaghaghi
In this research, Fe3O4@SiO2@β-CD/Ce (IV) was prepared as a novel, stable and high surface area composite. The prepared composite has magnetic properties and is non-toxic. A variety of advanced techniques such as EDS, XRD, FT-IR, VSM, and FE-SEM were utilized to characterize its structure. The prepared composite was applied as a catalyst for the synthesis of 2-(4-nitrophenyl)-2,3-dihydroquinazolin-4(1H)-one, 2-(4-nitrophenyl) benzo[d]thiazole and 2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine. Cheapness, avoidance of toxic solvents, high catalytic activity, environmental friendliness, easy recovery and the ability to be reused four times are the main advantages of this composite.
{"title":"Fe3O4@SiO2@β-CD/Ce (IV) as a nano magnetic hybrid organic-inorganic catalyst","authors":"Azam Meydani, Mohammad Ali Amrollahi, Zahra Zaghaghi","doi":"10.1016/j.cdc.2024.101175","DOIUrl":"10.1016/j.cdc.2024.101175","url":null,"abstract":"<div><div>In this research, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@β-CD/Ce (IV) was prepared as a novel, stable and high surface area composite. The prepared composite has magnetic properties and is non-toxic. A variety of advanced techniques such as EDS, XRD, FT-IR, VSM, and FE-SEM were utilized to characterize its structure. The prepared composite was applied as a catalyst for the synthesis of 2-(4-nitrophenyl)-2,3-dihydroquinazolin-4(1H)-one, 2-(4-nitrophenyl) benzo[d]thiazole and 2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine. Cheapness, avoidance of toxic solvents, high catalytic activity, environmental friendliness, easy recovery and the ability to be reused four times are the main advantages of this composite.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101175"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143100101","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 : 2024-11-16DOI: 10.1016/j.cdc.2024.101173
Joshua O. Atiba , Ojo S.I. Fayomi
This study assesses the ability of Griseofulvin and Amoxicillin, two expired medicinal medications, to suppress corrosion on AA6063 aluminium alloy in a 1 M HCl environment. Aluminium alloys, such as AA6063, are prone to corrosion, especially when exposed to acidic environments and chloride ions. The electrochemical behaviour of AA6063 was evaluated at different temperatures (30 °C, 40 °C, 50 °C, and 60 °C) and concentrations (0.2 g, 0.4 g, and 0.6 g for Amoxicillin; 0.2 ml, 0.4 ml, and 0.6 ml for Griseofulvin) using potentiodynamic polarisation. The inhibitory mechanism was investigated using adsorption isotherms. The results show that both drugs successfully slow down the rate of corrosion, with griseofulvin working better at lower dosages. At higher temperatures, however, the efficacy of inhibition reduced, indicating a physisorption mechanism.
{"title":"Corrosion resistance and inhibition behavior of AA6063 in acidic chloride medium: A study using amoxicillin and Griseofulvin","authors":"Joshua O. Atiba , Ojo S.I. Fayomi","doi":"10.1016/j.cdc.2024.101173","DOIUrl":"10.1016/j.cdc.2024.101173","url":null,"abstract":"<div><div>This study assesses the ability of Griseofulvin and Amoxicillin, two expired medicinal medications, to suppress corrosion on AA6063 aluminium alloy in a 1 M HCl environment. Aluminium alloys, such as AA6063, are prone to corrosion, especially when exposed to acidic environments and chloride ions. The electrochemical behaviour of AA6063 was evaluated at different temperatures (30 °C, 40 °C, 50 °C, and 60 °C) and concentrations (0.2 g, 0.4 g, and 0.6 g for Amoxicillin; 0.2 ml, 0.4 ml, and 0.6 ml for Griseofulvin) using potentiodynamic polarisation. The inhibitory mechanism was investigated using adsorption isotherms. The results show that both drugs successfully slow down the rate of corrosion, with griseofulvin working better at lower dosages. At higher temperatures, however, the efficacy of inhibition reduced, indicating a physisorption mechanism.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101173"},"PeriodicalIF":2.218,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704006","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 : 2024-10-29DOI: 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 : 2024-10-28DOI: 10.1016/j.cdc.2024.101169
Saikam Narendra , Paul Douglas Sanasi , Krishnakanth Reddy Leleti , Kiran Kumar Murahari
An efficient stereoselective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin has been accomplished starting from commercially available materials. The key steps involved in this synthesis are Grignard reaction, Yamaguchi esterification and RCM reaction.
{"title":"Stereo selective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin","authors":"Saikam Narendra , Paul Douglas Sanasi , Krishnakanth Reddy Leleti , Kiran Kumar Murahari","doi":"10.1016/j.cdc.2024.101169","DOIUrl":"10.1016/j.cdc.2024.101169","url":null,"abstract":"<div><div>An efficient stereoselective total synthesis of <strong>(</strong>3<em>R</em>),(5<em>R</em>)-5‑hydroxy-de-<em>O</em>-methyllasiodiplodin has been accomplished starting from commercially available materials. The key steps involved in this synthesis are Grignard reaction, Yamaguchi esterification and RCM reaction.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101169"},"PeriodicalIF":2.218,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704005","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号