Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101374
This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH2 functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability ( 1.3618 × 10−30 e.s.u.) indicating promising nonlinear optical properties.
{"title":"Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid","authors":"","doi":"10.1016/j.jics.2024.101374","DOIUrl":"10.1016/j.jics.2024.101374","url":null,"abstract":"<div><div>This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH<sub>2</sub> functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability (<span><math><mrow><mrow><mo>⟨</mo><mi>β</mi><mo>⟩</mo></mrow><mo>=</mo></mrow></math></span> 1.3618 × 10<sup>−30</sup> e.s.u.) indicating promising nonlinear optical properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101382
Tetrazole, as a heterocyclic compound, exhibits a wide spectrum of applications in various industries. This research focuses on utilizing a natural catalyst in the synthesis of tetrazole derivatives. Leveraging the acidic nature of lemon juice (LJ), we employed it as a potential catalyst in the synthesis of 5-substituted-1H-tetrazole. LJ would act as the reaction medium as well. This synthesis involves the cycloaddition reaction (3 + 2) of sodium azide to benzonitrile under solvent-free conditions. Optimization of the reaction conditions including temperature, reaction time, and solvent type was tuned towards the highest yield considering the mild reaction time. The best product yield (97 %) was obtained at 90 °C, 40 min, in the absence of additional solvent. Various benzonitrile derivatives were examined at the optimized reaction condition.
{"title":"Synthesis of 5-substituted-1H-tetrazoles by lemon juice as a homogeneous and natural catalyst under green reaction conditions","authors":"","doi":"10.1016/j.jics.2024.101382","DOIUrl":"10.1016/j.jics.2024.101382","url":null,"abstract":"<div><div>Tetrazole, as a heterocyclic compound, exhibits a wide spectrum of applications in various industries. This research focuses on utilizing a natural catalyst in the synthesis of tetrazole derivatives. Leveraging the acidic nature of lemon juice (LJ), we employed it as a potential catalyst in the synthesis of 5-substituted-1H-tetrazole. LJ would act as the reaction medium as well. This synthesis involves the cycloaddition reaction (3 + 2) of sodium azide to benzonitrile under solvent-free conditions. Optimization of the reaction conditions including temperature, reaction time, and solvent type was tuned towards the highest yield considering the mild reaction time. The best product yield (97 %) was obtained at 90 °C, 40 min, in the absence of additional solvent. Various benzonitrile derivatives were examined at the optimized reaction condition.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101388
Quinazoline nucleus is a distinct scaffold with fascinating pharmacological characteristics. New quinazoline-4(3H)-thiones were synthesized and evaluated for their cytotoxic properties against two human cancer cell lines. Molecular investigations on their mechanism of action were conducted. The most potent derivatives were examined by molecular docking as EGFR-TKIs, and their ADME properties were predicted using the SwissADME tool. Derivatives 4, 10, and 12 exhibited the most notable cytotoxicity, as evidenced by their ability to upregulate p53 and caspase-3 expression while downregulating CDK1, inhibiting EGFR activity and downregulating EGFR and ERK1/2 signaling. These derivatives docked well with EGFR and had promising drug-like properties. Our derivatives deserve further optimization not only as novel anticancer agents but also as potent EGFR-TKIs.
{"title":"Synthesis, cytotoxicity and molecular docking of novel quinazoline-4(3H)-thione derivatives as EGFR-TKIs","authors":"","doi":"10.1016/j.jics.2024.101388","DOIUrl":"10.1016/j.jics.2024.101388","url":null,"abstract":"<div><div>Quinazoline nucleus is a distinct scaffold with fascinating pharmacological characteristics. New quinazoline-4(3H)-thiones were synthesized and evaluated for their cytotoxic properties against two human cancer cell lines. Molecular investigations on their mechanism of action were conducted. The most potent derivatives were examined by molecular docking as EGFR-TKIs, and their ADME properties were predicted using the SwissADME tool. Derivatives <strong>4</strong>, <strong>10,</strong> and <strong>12</strong> exhibited the most notable cytotoxicity, as evidenced by their ability to upregulate p53 and caspase-3 expression while downregulating CDK1, inhibiting EGFR activity and downregulating EGFR and ERK1/2 signaling. These derivatives docked well with EGFR and had promising drug-like properties. Our derivatives deserve further optimization not only as novel anticancer agents but also as potent EGFR-TKIs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101390
The occurrence of gastric ulcer is mainly due to the damage of gastric mucosa which leads to inward flow of gastric acid to corrode the gastric cavity, thus producing gastric fever, vomiting, loss of appetite and other adverse reactions. Prevention and treatment of such injuries are crucial. In this study, a simple and non-toxic composite hydrogel (PLGA/CMCS) was prepared through Schiff base reaction between poly(lactic-co-glycolic acid) (PLGA) and carboxymethyl cellulose (CMCS). Subsequently, compound 1 was loaded onto it to construct PLGA/CMCS@1. A series of structural characterization and performance experiments were conducted on these novel hydrogel polymers. Furthermore, we detected the gene expression level of Fas/FasL apoptotic pathway after treating the cells with different concentrations of PLGA/CMCS@1 through an ethanol-induced damaged gastric mucosal epithelial cell model. The results showed that the system was able to significantly regulate the expression of genes related to the apoptotic pathway. The system can regulate the Fas/FasL apoptosis pathway to treat gastric ulcer.
{"title":"Construction of an intelligent pH-sensitive hydrogel drug delivery system and its application in gastric ulcer treatment","authors":"","doi":"10.1016/j.jics.2024.101390","DOIUrl":"10.1016/j.jics.2024.101390","url":null,"abstract":"<div><div>The occurrence of gastric ulcer is mainly due to the damage of gastric mucosa which leads to inward flow of gastric acid to corrode the gastric cavity, thus producing gastric fever, vomiting, loss of appetite and other adverse reactions. Prevention and treatment of such injuries are crucial. In this study, a simple and non-toxic composite hydrogel (PLGA/CMCS) was prepared through Schiff base reaction between poly(lactic-co-glycolic acid) (PLGA) and carboxymethyl cellulose (CMCS). Subsequently, compound 1 was loaded onto it to construct PLGA/CMCS@1. A series of structural characterization and performance experiments were conducted on these novel hydrogel polymers. Furthermore, we detected the gene expression level of Fas/FasL apoptotic pathway after treating the cells with different concentrations of PLGA/CMCS@1 through an ethanol-induced damaged gastric mucosal epithelial cell model. The results showed that the system was able to significantly regulate the expression of genes related to the apoptotic pathway. The system can regulate the Fas/FasL apoptosis pathway to treat gastric ulcer.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101387
Here, we describe the synthesis and properties of zinc oxide (ZnO)-doped cadmium sulfide (CdS) nanocomposites tailored for gas sensing applications. The nanocomposites were prepared using a chemical synthesis method and underwent optimization through annealing processes. The optimized annealing conditions are determined to enhance the gas sensing properties. The gas detection properties of the zinc oxide doped cadmium sulfide nanocomposites are systematically evaluated under various gas atmospheres, including common industrial pollutants. The nanocomposites exhibit promising gas sensing capabilities, demonstrating sensitivity and selectivity towards specific gases. The results indicate that the annealing process significantly influences the gas sensing performance, leading to improved response and recovery times, as well as enhanced selectivity and stability.This research highlights the importance of controlled annealing in tailoring the gas detection properties of nanocomposites. Therefore, the synthesized nanocomposite can be used for a suitable materials for oxygen sensing.
{"title":"Developing zinc oxide-doped cadmium sulfide nanocomposites chemically for oxygen gas sensing properties via annealing effects","authors":"","doi":"10.1016/j.jics.2024.101387","DOIUrl":"10.1016/j.jics.2024.101387","url":null,"abstract":"<div><div>Here, we describe the synthesis and properties of zinc oxide (ZnO)-doped cadmium sulfide (CdS) nanocomposites tailored for gas sensing applications. The nanocomposites were prepared using a chemical synthesis method and underwent optimization through annealing processes. The optimized annealing conditions are determined to enhance the gas sensing properties. The gas detection properties of the zinc oxide doped cadmium sulfide nanocomposites are systematically evaluated under various gas atmospheres, including common industrial pollutants. The nanocomposites exhibit promising gas sensing capabilities, demonstrating sensitivity and selectivity towards specific gases. The results indicate that the annealing process significantly influences the gas sensing performance, leading to improved response and recovery times, as well as enhanced selectivity and stability.This research highlights the importance of controlled annealing in tailoring the gas detection properties of nanocomposites. Therefore, the synthesized nanocomposite can be used for a suitable materials for oxygen sensing.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101383
Nanofluids are prospective solutions for improving the transformer dielectric strengthby adding nanoparticles to the standard oils used in transformers.Oil-based titania nanofluids are becoming increasingly popular due to their superior insulating qualities and distinctive thermal performance, and they areconsideredas possible replacements in the domains of transformer insulating oils.This paper describes the industrial synthesis of titania nanoparticles for improving the insulating characteristics of virgin oil used in transformers.The titania nanoparticles were analyzed using an X-ray diffractogram (XRD), which revealed a prominent peak at Bragg angle 25O, indicating that the titania nanoparticles were generated in the anatase phase. Fourier transform infrared (FTIR) spectroscopy study endorsed the formation of Ti-O-Ti, Ti-OH, C-H and O-H stretching vibrations at 760 cm−1, 1345 cm−1, 2475 cm−1, and 3646 cm−1 wavenumbers respectively. Field emission scanning electron microscopy (FESEM) and Atomic Force Microscopy (AFM) examinations on the produced titania nanoparticles revealed that the particles had a circular shape with a diameter of 55 nm and an average roughness value of roughly 3.6 nm respectively.The viscosity of the host virgin oil and the nanoparticles-filled nanofluid were examined, and higher viscosity values were found as particle concentration increased.The effective conductivity study with the zeta potential and thermal conductivity fluctuation with temperature variation also revealed that at higher temperatures, conductivity with the zeta potential increased and thermal conductivity dropped. Furthermore, the breakdown strength of the titania nanoparticles-based virgin oil was observed to be effectively increased with the particle concentration.
{"title":"Cost-effective production of Titania nanoparticles for the modification of transformer insulating oil","authors":"","doi":"10.1016/j.jics.2024.101383","DOIUrl":"10.1016/j.jics.2024.101383","url":null,"abstract":"<div><div>Nanofluids are prospective solutions for improving the transformer dielectric strengthby adding nanoparticles to the standard oils used in transformers.Oil-based titania nanofluids are becoming increasingly popular due to their superior insulating qualities and distinctive thermal performance, and they areconsideredas possible replacements in the domains of transformer insulating oils.This paper describes the industrial synthesis of titania nanoparticles for improving the insulating characteristics of virgin oil used in transformers.The titania nanoparticles were analyzed using an X-ray diffractogram (XRD), which revealed a prominent peak at Bragg angle 25<sup>O</sup>, indicating that the titania nanoparticles were generated in the anatase phase. Fourier transform infrared (FTIR) spectroscopy study endorsed the formation of Ti-O-Ti, Ti-OH, C-H and O-H stretching vibrations at 760 cm<sup>−1</sup>, 1345 cm<sup>−1</sup>, 2475 cm<sup>−1</sup>, and 3646 cm<sup>−1</sup> wavenumbers respectively. Field emission scanning electron microscopy (FESEM) and Atomic Force Microscopy (AFM) examinations on the produced titania nanoparticles revealed that the particles had a circular shape with a diameter of 55 nm and an average roughness value of roughly 3.6 nm respectively.The viscosity of the host virgin oil and the nanoparticles-filled nanofluid were examined, and higher viscosity values were found as particle concentration increased.The effective conductivity study with the zeta potential and thermal conductivity fluctuation with temperature variation also revealed that at higher temperatures, conductivity with the zeta potential increased and thermal conductivity dropped. Furthermore, the breakdown strength of the titania nanoparticles-based virgin oil was observed to be effectively increased with the particle concentration.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101386
The present study focuses on zirconium-doped zinc nanocomposites (ZDZN), representing a novel class of materials with antibacterial and antifungal properties. This work involves the preparation, characterization, and evaluation of the antibacterial activity of ZDZN. Zinc oxide nanoparticles were doped with varying concentrations of zirconium ions to create nanocomposites using a simple precipitation technique. The structural, morphological, and chemical properties were investigated using EDS, TEM, SEM, and XRD analyses. The results indicated the successful incorporation of zirconium ions into the lattice of zinc oxide nanoparticles, resulting in nanocomposites with well-defined shapes and compositions. Agar diffusion studies were conducted to assess the antibacterial activities of the nanocomposites against various bacterial and fungal species. The findings revealed that ZDZN exhibited superior antibacterial activity compared to pure zinc oxide nanoparticles, attributed to the concentration-dependent effect of the zirconium dopant. Furthermore, the nanocomposites demonstrated excellent biocompatibility and stability, making them highly suitable for applications in biomedical devices and antimicrobial coatings.
{"title":"Zirconium-doped zinc nanocomposites (ZDZN): Preparation, characterization, and evaluation of antibacterial activity","authors":"","doi":"10.1016/j.jics.2024.101386","DOIUrl":"10.1016/j.jics.2024.101386","url":null,"abstract":"<div><div>The present study focuses on zirconium-doped zinc nanocomposites (ZDZN), representing a novel class of materials with antibacterial and antifungal properties. This work involves the preparation, characterization, and evaluation of the antibacterial activity of ZDZN. Zinc oxide nanoparticles were doped with varying concentrations of zirconium ions to create nanocomposites using a simple precipitation technique. The structural, morphological, and chemical properties were investigated using EDS, TEM, SEM, and XRD analyses. The results indicated the successful incorporation of zirconium ions into the lattice of zinc oxide nanoparticles, resulting in nanocomposites with well-defined shapes and compositions. Agar diffusion studies were conducted to assess the antibacterial activities of the nanocomposites against various bacterial and fungal species. The findings revealed that ZDZN exhibited superior antibacterial activity compared to pure zinc oxide nanoparticles, attributed to the concentration-dependent effect of the zirconium dopant. Furthermore, the nanocomposites demonstrated excellent biocompatibility and stability, making them highly suitable for applications in biomedical devices and antimicrobial coatings.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101380
In this study, the synthesis of Ce2(WO4)3/ZnO/CuO nanocomposite (NCs) was carried out using Co-precipitation method. The structural, morphological and spectral confirmation was achieved through X-ray diffraction (XRD), Scanning electron microscopy (SEM), Differential reflectance spectroscopy (DRS) and Fourier transform infrared spectroscopy (FTIR) analysis. The degradation efficiency for photocatalytic degradation of Ciprofloxacin (CF) and band gap value of prepared Ce2(WO4)3/ZnO/CuO nanocomposite was determined by using UV–Visible and DRS analysis. Band gap value for Ce2(WO4)3/ZnO/CuO was found to be 1.39 eV. Effects of different parameters such as contact time, pH, and effect of concentration of catalyst were investigated to optimize degradation conditions. This prepared nanocomposite was used for the degradation of CF and about 91 % degradation efficiency of CF has been achieved at pH 5 within 70 min by irradiation under sunlight and 60 mg concentration of photocatalyst. The EDTA and IPA scavenged photo-generated holes and hydroxyl ions respectively, the decrease in photocatalytic degradation indicates that holes and hydroxyl ions are reactive species in photocatalytic degradation of CF. The value of R2 = 0.99 confirms the validity of Pseudo first order and Langmuir-Hinshelwood kinetic model for the degradation of CF. These results showed a novel method for the preparation of nanocomposite and the efficient degradation of antibiotics and can be applied to industrial manufacture.
{"title":"Application of Ce2(WO4)3–ZnO–CuO nanocomposite as active photocatalyst for removal of ciprofloxacin from wastewater","authors":"","doi":"10.1016/j.jics.2024.101380","DOIUrl":"10.1016/j.jics.2024.101380","url":null,"abstract":"<div><div>In this study, the synthesis of Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO nanocomposite (NCs) was carried out using Co-precipitation method. The structural, morphological and spectral confirmation was achieved through X-ray diffraction (XRD), Scanning electron microscopy (SEM), Differential reflectance spectroscopy (DRS) and Fourier transform infrared spectroscopy (FTIR) analysis. The degradation efficiency for photocatalytic degradation of Ciprofloxacin (CF) and band gap value of prepared Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO nanocomposite was determined by using UV–Visible and DRS analysis. Band gap value for Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO was found to be 1.39 eV. Effects of different parameters such as contact time, pH, and effect of concentration of catalyst were investigated to optimize degradation conditions. This prepared nanocomposite was used for the degradation of CF and about 91 % degradation efficiency of CF has been achieved at pH 5 within 70 min by irradiation under sunlight and 60 mg concentration of photocatalyst. The EDTA and IPA scavenged photo-generated holes and hydroxyl ions respectively, the decrease in photocatalytic degradation indicates that holes and hydroxyl ions are reactive species in photocatalytic degradation of CF. The value of R<sup>2</sup> = 0.99 confirms the validity of Pseudo first order and Langmuir-Hinshelwood kinetic model for the degradation of CF. These results showed a novel method for the preparation of nanocomposite and the efficient degradation of antibiotics and can be applied to industrial manufacture.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101367
In this investigation, the enzymes collagenase and elastase were inhibited by artepillin.C and aromadendrin molecules with excellent to good IC50 values of 16.65, and 0.79 μM for artepillin.C and 7.31, 19.38, and 10.56 μM for aromadendrin. Using the molecular modeling study, the chemical activity of these compounds against the enzymes, collagenase, and elastase were evaluated. The anti-cancer properties of the compounds were evaluated using the following cell lines: NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289. The DPPH (1,1-diphenyl-2-pricrylhydrazyl) free radical scavenging assay was used to measure antioxidant activity, and the spectrophotometric method was used in this work. The chemical activities of artepillin.C and aromadendrin against collagenase and elastase were investigated utilizing the molecular docking study. The anti-cancer activities of the compounds were evaluated against NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 cell lines. Also, some cell lines had best results for aromadendrin like NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 (10.54 ± 0.94, 22.11 ± 2.52, 31.85 ± 4.73, 8.14 ± 1.52, 17.94 ± 1.88, and 24.31 ± 2.64 μM). The chemical activities of artepillin.C and aromadendrin against some of the expressed surface receptor proteins (folate receptor, CD44, EGFR, Formyl Peptide Receptor–Like 1, M2 muscarinic receptor, and estrogen receptors) in the mentioned cell lines were assessed using the molecular docking calculations. The outcomes provided information on potential interactions and their atomic-level properties. According to the docking scores, the compounds show a high affinity for binding to proteins and enzymes. Furthermore, these substances made good contact with the receptors and enzymes. As a result, these substances may have the ability to suppress cancer cells and enzymes.
{"title":"In vitro and in silico therapeutic properties of Artepillin C and Aromadendrin as collagenase and elastase inhibitors and investigation of anti-Ovarian cancer effects and antioxidant potential","authors":"","doi":"10.1016/j.jics.2024.101367","DOIUrl":"10.1016/j.jics.2024.101367","url":null,"abstract":"<div><div>In this investigation, the enzymes collagenase and elastase were inhibited by artepillin.C and aromadendrin molecules with excellent to good IC50 values of 16.65, and 0.79 μM for artepillin.C and 7.31, 19.38, and 10.56 μM for aromadendrin. Using the molecular modeling study, the chemical activity of these compounds against the enzymes, collagenase, and elastase were evaluated. The anti-cancer properties of the compounds were evaluated using the following cell lines: NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289. The DPPH (1,1-diphenyl-2-pricrylhydrazyl) free radical scavenging assay was used to measure antioxidant activity, and the spectrophotometric method was used in this work. The chemical activities of artepillin.C and aromadendrin against collagenase and elastase were investigated utilizing the molecular docking study. The anti-cancer activities of the compounds were evaluated against NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 cell lines. Also, some cell lines had best results for aromadendrin like NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 (10.54 ± 0.94, 22.11 ± 2.52, 31.85 ± 4.73, 8.14 ± 1.52, 17.94 ± 1.88, and 24.31 ± 2.64 μM). The chemical activities of artepillin.C and aromadendrin against some of the expressed surface receptor proteins (folate receptor, CD44, EGFR, Formyl Peptide Receptor–Like 1, M2 muscarinic receptor, and estrogen receptors) in the mentioned cell lines were assessed using the molecular docking calculations. The outcomes provided information on potential interactions and their atomic-level properties. According to the docking scores, the compounds show a high affinity for binding to proteins and enzymes. Furthermore, these substances made good contact with the receptors and enzymes. As a result, these substances may have the ability to suppress cancer cells and enzymes.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142356908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-18DOI: 10.1016/j.jics.2024.101384
As a kind of alternative of natural fluorinated minerals and raw material for producing anhydrous hydrogen fluoride, fluorosilicic acid has attracted more and more attention. In order to raise its utilization rate, dilute fluorosilicic acid solution coming from chemical enterprises needs to be concentrated. The extraction technology with benzyl alcohol as extraction agent was used to concentrating fluorosilicic acid aqueous solution. In order to determine the optimizing operation conditions of the extracting process, single - factor experiments were carried out to confirm the significant affecting factors and their operating range. Then the Response Surface Methodology (RSM) was conducted to accomplish regression of a nonlinear quadratic polynomial model to the experimental data and statistical analysis. Based on these studies, the optimal technical parameters of extracting process are acquired by optimization of the model using the Design-Expert 13 software. The statistical analysis for the fitting response surface quadratic equation model indicated that the model was reliable and accurate with very low p-values (<0.0001), the predicted values with the model equation had remarkable consistency in experimental data. By a great number of optimizations carried out with the Design Expert 13 software based on the fitting model equation, the optimal extractive processing conditions for concentrating fluorosilicic acid aqueous solution were obtained: the phase ratio 7, the extraction time 120.11 min and the extraction temperature 39.70 °C. The optimal concentration of fluorosilicic acid is 26.68 %. In order to increase the concentration of fluorosilicic acid, three-stage cross-current extraction for dilute fluorosilicic acid solution was carried out at the optimizing extracting conditions, 17.43 wt% fluorosilicic acid solution can be concentrated up to 37.46 wt%. The extractant-benzyl alcohol can be recovered with vacuum distillation and recovery rate reached up to 98 %.
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