Results in Chemistry最新文献

英文中文

Sucrose auto-combustion synthesis of Al3+ and Cr3+ substituted LaFeO3 ceramic perovskite: Structural, magnetic, and electrical characterizations

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-17 DOI: 10.1016/j.rechem.2025.102126

M.A. Gabal , D.S. Alosaimi , Y.M. Al Angari , A. Awad , A.A. Al-Juaid , W. Shirbeeny , Abdu Saeed

A comparative study for elaborating structural, magnetic, and electrical characteristics of solid solutions LaFe_1-yA_yO₃ (y = 0.0 to 0.5 and A is either Cr⁺³ or Al⁺³) prepared via sucrose sol-gel auto-combustion route. The structure of the samples was studied using X-ray diffraction (XRD), which proved the orthorhombic perovskite structure formation of all samples except for the sample with an Al-content of 0.5. The estimated crystallite sizes, as well as lattice parameters, showed a steady decline as substitution increased, owing to their ionic radii. FT-IR indicated a noticeable shift in the band centers of octahedral sites in the Al-substituted system with successive substitution. TEM exhibited agglomerated sphere-like. The Al-substituted system indicated both antiferromagnetic and ferromagnetic in contrast to the Cr-substituted system, which indicated only anti-ferromagnetic ordering. The obvious increase in the magnetization with successive substitution was discussed in relation to the obtained crystallite sizes. AC-conductivity measurements indicated semi-conducting behavior with increasing conductivity by increasing substitution ratio, especially with chromium-substituted samples. The formed Al₂O₃ secondary phase for the sample with the Al-content of 0.5 indicated an obvious reduction in its estimated electromagnetic properties.

{"title":"Sucrose auto-combustion synthesis of Al3+ and Cr3+ substituted LaFeO3 ceramic perovskite: Structural, magnetic, and electrical characterizations","authors":"M.A. Gabal , D.S. Alosaimi , Y.M. Al Angari , A. Awad , A.A. Al-Juaid , W. Shirbeeny , Abdu Saeed","doi":"10.1016/j.rechem.2025.102126","DOIUrl":"10.1016/j.rechem.2025.102126","url":null,"abstract":"<div><div>A comparative study for elaborating structural, magnetic, and electrical characteristics of solid solutions LaFe<sub>1-<em>y</em></sub>A<sub><em>y</em></sub>O<sub>3</sub> (<em>y</em> = 0.0 to 0.5 and A is either Cr<sup>+3</sup> or Al<sup>+3</sup>) prepared via sucrose sol-gel auto-combustion route. The structure of the samples was studied using X-ray diffraction (XRD), which proved the orthorhombic perovskite structure formation of all samples except for the sample with an Al-content of 0.5. The estimated crystallite sizes, as well as lattice parameters, showed a steady decline as substitution increased, owing to their ionic radii. FT-IR indicated a noticeable shift in the band centers of octahedral sites in the Al-substituted system with successive substitution. TEM exhibited agglomerated sphere-like. The Al-substituted system indicated both antiferromagnetic and ferromagnetic in contrast to the Cr-substituted system, which indicated only anti-ferromagnetic ordering. The obvious increase in the magnetization with successive substitution was discussed in relation to the obtained crystallite sizes. AC-conductivity measurements indicated semi-conducting behavior with increasing conductivity by increasing substitution ratio, especially with chromium-substituted samples. The formed Al<sub>2</sub>O<sub>3</sub> secondary phase for the sample with the Al-content of 0.5 indicated an obvious reduction in its estimated electromagnetic properties.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102126"},"PeriodicalIF":2.5,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143436684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Vibrational spectra for an extended cosine hyperbolic type potential model

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102110

C.A. Onate , Ituen B. Okon , E.S. Eyube , E. Omugbe , E.S. William , A.D. Ahmed , E.P. Inyang

The radial Schrödinger equation is solved for an extension of a cosine hyperbolic type potential using the parametric Nikiforov-Uvarov method to obtain the energy equation and wave function. Using the condition of the diatomic molecular potential function, the screening parameter was calculated to suit the computations for different molecules. Numerical results are generated with three values of the potential parameter A for seven molecules. The calculated results with the three different values of A are compared with experimental results. The calculated results for all values of A are found to be in good agreement with the experimental results. However, the higher the value of A, the more disagreement between the calculated values and experimental data. This study shows that a non-molecular potential model reproduced experimental data even more than some molecular potential models.

引用次数: 0

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102125

Reza Ghiasi , Rose Tale , Vahid Daneshdoost

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al₁₂-para-C₆H₄X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH₂, OH, Me, H, Cl, SiH₃, CN, NC, NO₂. Vertical ionization potential and vertical electron affinity of these molecules were computed. Frontier orbitals energy values and HOMO-LUMO gap of these clusters were evaluated. Substituent effect on the Al-C_Ph and AlH bond distances were indicated. These computed parameters revealed good linear correlations with Hammett's constants. Dipole moment, polarizability and first hyperpolarizability values were reported. Electronic effect of substituents on the chemical shift values of bonded C and H atoms to Al were illustrated. Most intensity vibrational mode of the studied cluster was determined.

引用次数: 0

Synthesis and comparative investigations of DFT/B3LYP, B3PW91, CAM-B3LYP and HSEH1PBE methods applied to molecular structure, spectroscopic analysis, electronic properties of a novel hydrazone having triazole and pyrazole moiety

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102105

B.N. Lakshminarayana , N.R. Sreenatha , C.L. Sharath , D.V. Geetha , N. Shivakumar , K. Balakrishna

In this study, we report the synthesis of a novel compound, 4-(((5-(naphthalen-2-yloxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-propyl-4H-1,2,4-triazole-3-thione (7b), which crystallizes in a triclinic system with a

P \bar{1}

space group. The molecular structure was confirmed by single crystal XRD analysis. To further explore the compound’s properties, we employed density functional theory (DFT) using various functionals such as B3LYP, B3PW91, CAM-B3LYP, and HSEH1PBE with a 6-311G basis set. These computational approaches provided insights into the optimized molecular structure, vibrational frequencies (IR), NMR chemical shifts, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP), and non-covalent interactions. A comparative analysis of the computational methods revealed that B3LYP produced the highest values for vibrational frequencies, NMR chemical shifts, and HOMO-LUMO energy gaps. Molecular docking studies further demonstrated that compound 7b exhibits significant binding affinity with the scores of −6.83 k/cal/mole and −10.58 k/cal/mole for 6LU7 and 7K40 proteins targets respectively against SARS-CoV-2, suggesting its potential antiviral activity. The correlation between experimental data and theoretical predictions supports the reliability of our computational methods and provides a comprehensive understanding of the compound’s structural and electronic properties.

{"title":"Synthesis and comparative investigations of DFT/B3LYP, B3PW91, CAM-B3LYP and HSEH1PBE methods applied to molecular structure, spectroscopic analysis, electronic properties of a novel hydrazone having triazole and pyrazole moiety","authors":"B.N. Lakshminarayana , N.R. Sreenatha , C.L. Sharath , D.V. Geetha , N. Shivakumar , K. Balakrishna","doi":"10.1016/j.rechem.2025.102105","DOIUrl":"10.1016/j.rechem.2025.102105","url":null,"abstract":"<div><div>In this study, we report the synthesis of a novel compound, 4-(((5-(naphthalen-2-yloxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-propyl-4H-1,2,4-triazole-3-thione (7b), which crystallizes in a triclinic system with a <span><math><mrow><mi>P</mi><mover><mrow><mn>1</mn></mrow><mrow><mo>̄</mo></mrow></mover></mrow></math></span> space group. The molecular structure was confirmed by single crystal XRD analysis. To further explore the compound’s properties, we employed density functional theory (DFT) using various functionals such as B3LYP, B3PW91, CAM-B3LYP, and HSEH1PBE with a 6-311G basis set. These computational approaches provided insights into the optimized molecular structure, vibrational frequencies (IR), NMR chemical shifts, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP), and non-covalent interactions. A comparative analysis of the computational methods revealed that B3LYP produced the highest values for vibrational frequencies, NMR chemical shifts, and HOMO-LUMO energy gaps. Molecular docking studies further demonstrated that compound <strong>7b</strong> exhibits significant binding affinity with the scores of −6.83 k/cal/mole and −10.58 k/cal/mole for 6LU7 and 7K40 proteins targets respectively against SARS-CoV-2, suggesting its potential antiviral activity. The correlation between experimental data and theoretical predictions supports the reliability of our computational methods and provides a comprehensive understanding of the compound’s structural and electronic properties.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102105"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and evaluation of Aza-PLADIPYs: A novel class of cytotoxic agents

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102114

Tanvi A. Desphande , Andi Zeng , Michelle Young , Terrence Nicholson , Karen Luo , Sudip Timilsina , Bryan Q. Spring , Peter Müller , Neha Kulkarni , Swati Betharia , Ronny Priefer

A novel class of platinum containing anticancer agents, specifically aza‑platinum-dipyrromethenes (aza-PLADIPYs) has been developed and assessed. These were synthesized with the aim of being dual-acting anticancer agents, hypothesized to produce both DNA crosslinking chemotoxicity and phototoxicity. The aza-PLADIPYs displayed a distorted square planar structure, which unexpectedly included a PtC bond. We compared the activity of these agents to that of Photofrin® (a photodynamic therapy (PDT) agent) and cisplatin (a DNA crosslinking agent). These compounds did not exhibit any PDT activity. However, they demonstrated promising cytotoxicity against partial cisplatin-resistant human ovarian carcinoma (OVCAR5) cells. Among the tested compounds, Compound 4 (R = OCH₃) exhibited the highest cytotoxicity, achieving approximately 78 % cell death at 250 μM, which is significantly higher than the 54 % cell death observed with cisplatin at the same concentration. Impressively, the aza-PLADIPYs displayed virtually no nephrotoxicity at concentrations up to 250 μM, when tested on HK-2 kidney proximal tubule cells, overcoming one of the major dose-limiting side effects of platinum containing anticancer agents.

{"title":"Synthesis and evaluation of Aza-PLADIPYs: A novel class of cytotoxic agents","authors":"Tanvi A. Desphande , Andi Zeng , Michelle Young , Terrence Nicholson , Karen Luo , Sudip Timilsina , Bryan Q. Spring , Peter Müller , Neha Kulkarni , Swati Betharia , Ronny Priefer","doi":"10.1016/j.rechem.2025.102114","DOIUrl":"10.1016/j.rechem.2025.102114","url":null,"abstract":"<div><div>A novel class of platinum containing anticancer agents, specifically aza‑platinum-dipyrromethenes (aza-PLADIPYs) has been developed and assessed. These were synthesized with the aim of being dual-acting anticancer agents, hypothesized to produce both DNA crosslinking chemotoxicity and phototoxicity. The aza-PLADIPYs displayed a distorted square planar structure, which unexpectedly included a Pt<img>C bond. We compared the activity of these agents to that of Photofrin® (a photodynamic therapy (PDT) agent) and cisplatin (a DNA crosslinking agent). These compounds did not exhibit any PDT activity. However, they demonstrated promising cytotoxicity against partial cisplatin-resistant human ovarian carcinoma (OVCAR5) cells. Among the tested compounds, Compound <strong>4</strong> (R = OCH<sub>3</sub>) exhibited the highest cytotoxicity, achieving approximately 78 % cell death at 250 μM, which is significantly higher than the 54 % cell death observed with cisplatin at the same concentration. Impressively, the aza-PLADIPYs displayed virtually no nephrotoxicity at concentrations up to 250 μM, when tested on HK-2 kidney proximal tubule cells, overcoming one of the major dose-limiting side effects of platinum containing anticancer agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102114"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, cytotoxic evaluation, and binding studies of novel sulphamethoxazole-based cyanoacrylamides as potential antitumor agents 新型磺胺甲噁唑基氰基丙烯酰胺作为潜在抗肿瘤药物的合成、细胞毒性评估和结合研究

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102119

Fatma G. Mohamed , Mohamed A. Ragheb , Ahmed H.M. Elwahy , Hadeer M. Diab , Marwan Emara , Mostafa E. Salem , Ibrahim O. Althobaiti , Ismail A. Abdelhamid

Molecular hybridization has become a leading and highly effective method for creating new anticancer chemotherapeutic drugs. In this endeavor, new cyanoacrylamides with derivatives of sulphamethoxazole (5a-5f) have been created and verified utilizing different spectral instruments. The SRB assay evaluated the cytotoxic activities of the tested compounds against 16Lu, a human normal cell, and several human cancer cells (HCT116, MCF7, and HepG2). Among all derivatives, 5a and 5b had the most potent cytotoxicity effect against HepG2 cells with IC₅₀ = 11.06 ± 0.829 and 18.836 ± 2.68 μg/ml, respectively. The binding affinities of 5a and 5b with DNA and BSA were studied using different spectroscopic techniques. Furthermore, molecular docking for 5a and 5b was performed to confirm the experimental results and anticipate their binding capabilities toward DNA and BSA. Thus, this work introduces promising antitumor lead compounds, encouraging further activity enhancement and therapeutic development studies.

{"title":"Synthesis, cytotoxic evaluation, and binding studies of novel sulphamethoxazole-based cyanoacrylamides as potential antitumor agents","authors":"Fatma G. Mohamed , Mohamed A. Ragheb , Ahmed H.M. Elwahy , Hadeer M. Diab , Marwan Emara , Mostafa E. Salem , Ibrahim O. Althobaiti , Ismail A. Abdelhamid","doi":"10.1016/j.rechem.2025.102119","DOIUrl":"10.1016/j.rechem.2025.102119","url":null,"abstract":"<div><div>Molecular hybridization has become a leading and highly effective method for creating new anticancer chemotherapeutic drugs. In this endeavor, new cyanoacrylamides with derivatives of sulphamethoxazole (<strong>5a-5f</strong>) have been created and verified utilizing different spectral instruments. The SRB assay evaluated the cytotoxic activities of the tested compounds against 16Lu, a human normal cell, and several human cancer cells (HCT116, MCF7, and HepG2). Among all derivatives, <strong>5a</strong> and <strong>5b</strong> had the most potent cytotoxicity effect against HepG2 cells with IC<sub>50</sub> = 11.06 ± 0.829 and 18.836 ± 2.68 μg/ml, respectively. The binding affinities of <strong>5a</strong> and <strong>5b</strong> with DNA and BSA were studied using different spectroscopic techniques. Furthermore, molecular docking for <strong>5a</strong> and <strong>5b</strong> was performed to confirm the experimental results and anticipate their binding capabilities toward DNA and BSA. Thus, this work introduces promising antitumor lead compounds, encouraging further activity enhancement and therapeutic development studies.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102119"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429843","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Diastereoselective electrochemical coupling of beta-nitrostyrenes using constant-current conditions 利用恒定电流条件对 beta-硝基苯炔进行非对映选择性电化学偶联

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.rechem.2025.102116

Hossein Tavakol , Fatemeh Najafi , Davood Nematollahi , Arash Kazemi

The electrochemical coupling reactions of beta-nitrostyrene and 4-chloro-beta-nitrostyrene were reported. This is the first report on the electrochemical hydrodimerization of beta-nitrostyrenes. Moreover, the electrochemical processes were performed using the simplest conditions: constant-current (simpler than constant potential), simple and undivided electrochemical cell, employing non-expensive graphite and still electrodes, using green solvent (ethanol), and performing at room temperature. Using various cyclic voltammetry experiments, the effects of potential scan rate and pH on the electrochemical behavior of the reactant were investigated. Moreover, different reaction conditions such as pH, solvent, type of electrodes, and current density were optimized by examining the yield of the product. The optimized conditions were pH = 6, ethanol solvent, steel sheets as a cathode, graphite rod as an anode, and current density = 0.97 mA/cm² (30 mA current). Moreover, using coulometry analysis, the number of exchanged electrons in this process was calculated to help find the possible mechanism. After the completion of the reactions, the structures of the products were confirmed using mass spectrometry, FT-IR, and NMR methods. It was found that only more thermodynamically stable meso configurations were produced, which makes the reaction diastereoselective. The plausible mechanism, which is obeyed from the EC electrochemical mechanism, was proposed for the two-electron transfer reaction.

{"title":"Diastereoselective electrochemical coupling of beta-nitrostyrenes using constant-current conditions","authors":"Hossein Tavakol , Fatemeh Najafi , Davood Nematollahi , Arash Kazemi","doi":"10.1016/j.rechem.2025.102116","DOIUrl":"10.1016/j.rechem.2025.102116","url":null,"abstract":"<div><div>The electrochemical coupling reactions of beta-nitrostyrene and 4-chloro-beta-nitrostyrene were reported. This is the first report on the electrochemical hydrodimerization of beta-nitrostyrenes. Moreover, the electrochemical processes were performed using the simplest conditions: constant-current (simpler than constant potential), simple and undivided electrochemical cell, employing non-expensive graphite and still electrodes, using green solvent (ethanol), and performing at room temperature. Using various cyclic voltammetry experiments, the effects of potential scan rate and pH on the electrochemical behavior of the reactant were investigated. Moreover, different reaction conditions such as pH, solvent, type of electrodes, and current density were optimized by examining the yield of the product. The optimized conditions were pH = 6, ethanol solvent, steel sheets as a cathode, graphite rod as an anode, and current density = 0.97 mA/cm<sup>2</sup> (30 mA current). Moreover, using coulometry analysis, the number of exchanged electrons in this process was calculated to help find the possible mechanism. After the completion of the reactions, the structures of the products were confirmed using mass spectrometry, FT-IR, and NMR methods. It was found that only more thermodynamically stable <em>meso</em> configurations were produced, which makes the reaction diastereoselective. The plausible mechanism, which is obeyed from the EC electrochemical mechanism, was proposed for the two-electron transfer reaction.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102116"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of the corrosion inhibition efficiency of 7-(Acetohydrazide-2-yloxy)-4-methylcoumarin in 1.0 M HCl: Experimental and theoretical approach 7-(Acetohydrazide-2-yloxy)-4-methylcoumarin 在 1.0 M HCl 中的缓蚀效率评估：实验和理论方法

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-12 DOI: 10.1016/j.rechem.2025.102121

Ali H.A. Kareem , Hakim S. Aljibori , Ahmed Alamiery , Lina M. Shaker

This study investigates the corrosion inhibition potential of 7-(acetohydrazide-2-yloxy)-4-methylcoumarin (AMC) in 1.0 M HCl, emphasizing its efficiency at varying concentrations. The inhibitory performance was evaluated using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) to assess the effectiveness of AMC's in mitigating mild steel corrosion. The results revealed that AMC exhibited a peak inhibition efficiency of 90.7 % at 0.5 mM, demonstrating its exceptional protective ability. The adsorption process was found to follow the Langmuir model, confirming the formation of a stable monolayer on metal surface. To gain deeper insights into the inhibition mechanism, Density Functional Theory (DFT) calculations were performed, revealing key electronic structure parameters and adsorption behavior of AMC at the molecular level. The findings highlight AMC a highly efficient and environmentally viable corrosion inhibitor in HCl solution, offering strong adsorption capabilities and long-term stability.

{"title":"Evaluation of the corrosion inhibition efficiency of 7-(Acetohydrazide-2-yloxy)-4-methylcoumarin in 1.0 M HCl: Experimental and theoretical approach","authors":"Ali H.A. Kareem , Hakim S. Aljibori , Ahmed Alamiery , Lina M. Shaker","doi":"10.1016/j.rechem.2025.102121","DOIUrl":"10.1016/j.rechem.2025.102121","url":null,"abstract":"<div><div>This study investigates the corrosion inhibition potential of 7-(acetohydrazide-2-yloxy)-4-methylcoumarin (AMC) in 1.0 M HCl, emphasizing its efficiency at varying concentrations. The inhibitory performance was evaluated using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) to assess the effectiveness of AMC's in mitigating mild steel corrosion. The results revealed that AMC exhibited a peak inhibition efficiency of 90.7 % at 0.5 mM, demonstrating its exceptional protective ability. The adsorption process was found to follow the Langmuir model, confirming the formation of a stable monolayer on metal surface. To gain deeper insights into the inhibition mechanism, Density Functional Theory (DFT) calculations were performed, revealing key electronic structure parameters and adsorption behavior of AMC at the molecular level. The findings highlight AMC a highly efficient and environmentally viable corrosion inhibitor in HCl solution, offering strong adsorption capabilities and long-term stability<strong>.</strong></div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102121"},"PeriodicalIF":2.5,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self Nano-Emulsifying Drug Delivery System (SNEDDS) for Cyproterone Acetate: Formulation, characterization and pharmacokinetic evaluation

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-11 DOI: 10.1016/j.rechem.2025.102118

Nader I. Namazi

The study aimed to develop a SNEDDS to enhance the solubility and bioavailability of cyproterone acetate (CPA). Various oils, surfactants, and co-surfactants were evaluated for compatibility, with the optimized formulation characterized using Zeta-sizer, FTIR, DSC, and TGA. The SNEDDS was used to study the release and penetration of CPA for two and twenty-four hours, respectively. The lipolysis test, RBC lysis, and pharmacokinetics were among the study subjects. Particle size of 125 ± 5 nm, polydispersity index (PDI) of 0.15 ± 0.01, and zeta potential of −25 ± 2 mV were observed in the SCT3 formulation. The thermal stability and chemical compatibility were demonstrated by FTIR, DSC, and TGA. Ninety percent of the CPA released from SCT3 and 75 % of it permeated. SCT3 digestion produced a significant amount of CPA and minimal RBC lysis in the lipolysis test. The Caco-2 cell viability was 87 % according to the SCT3 SNEDDS. In comparison to the reference formulation, the pharmacokinetics of SCT3 demonstrated enhanced values of C_max, T_max, half-life, MRT, AUC, and AUMC. According to our research, the SNEDDS demonstrating high solubility and bioavailability in pharmacokinetic evaluations.

{"title":"Self Nano-Emulsifying Drug Delivery System (SNEDDS) for Cyproterone Acetate: Formulation, characterization and pharmacokinetic evaluation","authors":"Nader I. Namazi","doi":"10.1016/j.rechem.2025.102118","DOIUrl":"10.1016/j.rechem.2025.102118","url":null,"abstract":"<div><div>The study aimed to develop a SNEDDS to enhance the solubility and bioavailability of cyproterone acetate (CPA). Various oils, surfactants, and co-surfactants were evaluated for compatibility, with the optimized formulation characterized using Zeta-sizer, FTIR, DSC, and TGA. The SNEDDS was used to study the release and penetration of CPA for two and twenty-four hours, respectively. The lipolysis test, RBC lysis, and pharmacokinetics were among the study subjects. Particle size of 125 ± 5 nm, polydispersity index (PDI) of 0.15 ± 0.01, and zeta potential of −25 ± 2 mV were observed in the SCT3 formulation. The thermal stability and chemical compatibility were demonstrated by FTIR, DSC, and TGA. Ninety percent of the CPA released from SCT3 and 75 % of it permeated. SCT3 digestion produced a significant amount of CPA and minimal RBC lysis in the lipolysis test. The Caco-2 cell viability was 87 % according to the SCT3 SNEDDS. In comparison to the reference formulation, the pharmacokinetics of SCT3 demonstrated enhanced values of C<sub>max</sub>, T<sub>max</sub>, half-life, MRT, AUC, and AUMC. According to our research, the SNEDDS demonstrating high solubility and bioavailability in pharmacokinetic evaluations.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102118"},"PeriodicalIF":2.5,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design and synthesis of water-solube chlorin derivatives as photosensitizer for photodynamic therapy 作为光动力疗法光敏剂的水溶性氯衍生物的设计与合成

IF 2.5 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-02-11 DOI: 10.1016/j.rechem.2025.102120

Yu-Qi Yang , Ying-Ying Fei , Ke-Yun Li , Mei-Zhen Ye , Song-Lin Wu , Wen Ying , Lin Chen , Shuai Huang , Xian-Li Zhou

As a new tumor therapy with low side effects, photodynamic therapy (PDT) uses a certain wavelength of light to excite the photosensitizer enriched in the tumor site to produce biological and chemical toxic ROS, thereby killing tumor cells and inhibiting tumor growth. In this article, we prepared new photosensitizers 3-hexyloxymethyl-3-devinylchlorin e4 disodium salt (CEFO) and 3-n-hexylaminomethyl-3-devinylchlorin e4 disodium salt (CEFN) to investigate its anti-cancer effects and inhibition mechanism on the murine mammary carcinoma 4T1 cancer cells in vitro and in vivo. The results indicate that CEFO, with high phototoxicity and low dark toxicity, is capable of inhibiting the proliferation and metastasis of 4T1 cancer cells.

引用次数: 0

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全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

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