Revista de la Sociedad Química de Mexico最新文献

{"title":"Point-Defect Chemistry on the Polarization Behavior of Niobium Doped Bismuth Titanate","authors":"F. Ambriz-Vargas, R. Zamorano-ulloa, A. Romero-Serrano, J. Ortiz-Landeros, J. Crespo-Villegas, D. Ramírez-Rosales, C. Gómez-Yáñez","doi":"10.29356/JMCS.V61I4.462","DOIUrl":"https://doi.org/10.29356/JMCS.V61I4.462","url":null,"abstract":"En el presente trabajo se estudia la quimica de defectos del Bi4Ti3O12 a temperatura ambiente, haciendo enfasis en el efecto de los defectos puntuales sobre las propiedades ferroelectricas. Mediciones de conductividad electrica, permitividad dielectrica, perdida dielectrica, caracterizacion estructural y resonancia de spin electronico fueron utilizadas para demostrar la existencia de diferentes defectos puntuales. Titanato de Bismuto puro y dopado con niobio fueron sintetizados a partir del metodo convencional “Reaccion del estado solido”. El analisis de refinamiento de Rietveld revelo la formacion de vacancias de bismuto al igual que la formacion de atomos de niobio en los sitios atomicos del titanio, mientras que las mediciones de resonancia de spin electronico revelaron senales asociadas a impurezas de hierro. El presente comunicado soporta mecanismos de compensacion dominados por la presencia de electrones libres y vacancias de bismuto","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"14 1","pages":"317-325"},"PeriodicalIF":0.0,"publicationDate":"2018-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82458182","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}

{"title":"In silico, Synthesis and Biological Investigations of Pyrrolo[3,4-C]Pyrrole Hydroxamic Acid Derivatives as Potential Anticancer Agents","authors":"Luis Bahena, C. Cervantes, K. Soto-Arredondo, M. Martínez-Alfaro, Natanael Zarco, M. García-Revilla, Y. Alcaraz-Contreras, L. P. Tirado, M. Vázquez, J. Robles","doi":"10.29356/JMCS.V61I4.460","DOIUrl":"https://doi.org/10.29356/JMCS.V61I4.460","url":null,"abstract":"Based in a general structural pharmacophore model of suberoylanilide hydroxamic acid (commercially known as Vorinostat©), we synthesized a series of new pyrrolo[3,4-c]pyrrole hydroxamic acid derivatives, 9a-c, to be tested as candidates for anti-cancer drugs. The evaluation of their possible biological activity was assessed in two ways: a) computational characterization from molecular calculations and quantum reactivity descriptors and b) biological assays. Molecular docking and density functional theory calculations were performed to assess the binding properties of our newly synthesized pyrrolo[3,4-c] pyrrole hydroxamic acid derivatives, employing as the biological target the histone deacetylase isoforms available in the protein data bank. Furthermore, to characterize the effect of changing the functional groups that we varied while designing our drug model, and to improve the assessment of the binding energy, conceptual density functional theory reactivity descriptors were calculated to rationalize the capability of the new drugs to interact with the histones active site. Our findings show that the newly synthesized derivative, 9c, display the best energetic coupling with the biological target and the more favorable values of the density functional theory descriptors to interact with the active site. The biological assay of the anti-cancer drug candidates was done using three different techniques: i) anti-proliferative activity on two breast cancer cell lines; ii) Histone H3 acetylation; and iii) DNA damage. Docking studies were performed on histone deacetylase enzymes. The biological function of these enzymes is the deacetylation of histones. We analyze the level of histone acetylation in two cell lines. The computational findings are in good agreement with the biological evaluation. Our main contribution is that one of our newly synthesized derivatives, 9c, performs better than the commercial reference suberoylanilide hydroxamic acid.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"3 1","pages":"297-308"},"PeriodicalIF":0.0,"publicationDate":"2018-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80019356","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}

{"title":"Luminescence Based Detection of Trinitrophenol and Aromatic Organophosphorous Pesticides Using a Coordination Polymer","authors":"R. Kaur, Manmohan Chhibber, Partha Mahata, S. Mittal","doi":"10.29356/JMCS.V61I4.464","DOIUrl":"https://doi.org/10.29356/JMCS.V61I4.464","url":null,"abstract":"The fluorescent properties of a coordination polymer (CP), 1, were used as turn-on and turn-off detector for nitroaromatics and organophosporus pesticides respectively. Compound 1 exhibits exceptionally high efficiency for the detection of 2,4,6-trinitrophenol (TNP) through luminescence quenching with a quenching constant [KSV] value of 2.30 X 105 M-1, highest among the known coordination polymers. Minimum detection limit achieved by the proposed method was 43 ppb. This emission property of 1 was also used successfully to detect triazophos and chlorpyrifos, aromatic organophosphorus pesticides, which enhanced the emission intensity by 238% and a red shift of ~70 nm in case of former. Non aromatic pesticides like malathion and acephate did not show any increase in the emission intensity. Minimum detection limits for triazophos and chlorpyrifos, aromatic organophosphorus pesticides, were 0.6 and 0.7 ppm respectively.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"61 23","pages":"336-341"},"PeriodicalIF":0.0,"publicationDate":"2018-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91514572","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}

{"title":"Non-linear Optical Response of Phenoxazine-based Dyes: Molecular Engineering of Thiadiazole Derivatives as π-spacers","authors":"Muhammad Ramzan Saeed Ashraf Janjua","doi":"10.29356/JMCS.V61I3.352","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.352","url":null,"abstract":"In this article, various dyes have been quantum chemically designed which are based on A-π-D-π-A structural configuration. The main objective of this work is to study the effect of electron deficient thiadiazole derivatives as the π-spacers. The role of these π-spacers in phenoxazine-based dyes have been studied through electronic, non-linear optical (NLO) and absorption properties. The electronic structures, absorption spectra and NLO response were calculated by employing quantum chemical methods. The results reveal that the polarizability ( α ) and hyperpolarizability ( β ) remarkably increase from dye 1 to dye 5 . As compared to model of dye 1 , dyes 2-5 have shown red-shifted absorption spectra and low band gaps.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"34 1","pages":"260-265"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90470942","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}

{"title":"Synthesis of (E)-(4-(Aryl)phenyl)(3-(2-(1-phenyl-3-(thiophen-2-yl)-1Hpyrazol-4-yl)vinyl)benzofuran-2-yl)methanones by Claisen Schmidt-Suzuki Cross Coupling and their Antibacterial and Antifungal Activity","authors":"A. Dongamanti, M. Ziauddin, B. Lakshmi, M. Sarasija","doi":"10.29356/JMCS.V61I3.342","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.342","url":null,"abstract":"A series of ten novel ( E )-(4-(aryl)phenyl)(3-(2-(1-phenyl-3- (thiophen-2-yl)-1 H -pyrazol-4-yl)vinyl)benzofuran-2-yl)methanones ( 7a-j ) derivatives were prepared by traditional Claisen-Schmidt and Suzuki cross-coupling reaction under conventional and microwave irradiation conditions. The structures of all the newly synthesized compounds were established on the basis of FTIR, 1 H NMR, 13 C NMR, mass spectral data and elemental analysis. The products were assayed for their in vitro antibacterial activity against different types of bacterial strains. Further the antifungal activity was examined by inhibitory action against three fungal strains such as Aspergillus niger , Aspergillus flavus and Fusarium oxysporum .","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"63 1","pages":"167-176"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91105086","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}

{"title":"The Folded Conformation of Perezone Revisited. Long Range nOe Interaction in Small Molecules: Interpretable Small Signals or Useless Large Artifacts?","authors":"Elizabeth Reyes-López, B. Quiroz-García, Pablo Carpio‐Martínez, J. Jiménez‐Barbero, F. Cortés‐Guzmán, N. Esturau-Escofet, G. Cuevas","doi":"10.29356/JMCS.V61I3.343","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.343","url":null,"abstract":"The nuclear Overhauser effect (nOe) is a consequence of the cross-relaxation and it involves the transfer of nuclear spin polarization from one population to another intra or inter-molecularly. It is generally accepted that a proton-proton distance between 4 and 5 A is the upper limit for the occurrence of measurable nOe´s in small molecules. However, we herein show how detectable nOe´s may, in fact, take place between alkyl groups of quinones with substitutions at 1-4 relative positions, showing distances longer than 6 A. Although the signals of interest are very small, of the order of 1% of a normal nOe, so a priori are considered artifacts originated by decoupling modulation, they maintain, properties that make them interesting and give them coherence as interpretable signals. If the signals of interest are not artifacts these observations represent an important breakthrough with impact on the standard protocols that are commonly used for determination of molecular structure and conformation.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"3137 1","pages":"177-185"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86561244","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}

{"title":"A Green and Simple Protocol one-pot Biginelli Condensation using Dicalcium Phosphate as Reusable Catalyst","authors":"Z. Benzekri, R. Benhdidou, S. Hamia, H. Serrar, S. Boukhris, B. Sallek, A. Hassikou, A. Souizi","doi":"10.29356/JMCS.V61I3.347","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.347","url":null,"abstract":"Dicalcium phosphate dihydrate (DCPD) was used as a green and reusable catalyst in order to synthesized two important categories of heterocycles, 3,4-dihydropyrimidin-2-ones and 3,4-dihydropyrimidin-2-thiones. The advantages of our method are as follow: short reaction times, green process, reduced environmental hazards and high isolated yield of products.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"174 1","pages":"217-221"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72677020","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}

{"title":"A Green Synthesis of 3, 4-Dihydropyrimidin-2(1H)-ones via One-Pot Multi-Component Reaction by Using Cuttlebone as a Natural Catalyst under Solvent-Free Conditions","authors":"Nooshin Firoozeh, S. Rezazadeh, C. Izanloo","doi":"10.29356/JMCS.V61I3.350","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.350","url":null,"abstract":"In this paper, an efficient, green and eco-friendly method for synthesis of 3,4-dihydropyrimidin-2(1 H )-ones via one-pot multi-component reaction of aldehydes, urea and ethyl acetoacetate is shown at the presence of cuttlebone as an effective, reusable and natural heterogeneous catalyst. The advantages of this method are short reaction times, high yields, simple work-up, and reusable natural catalysts. The structure of cuttlebone was characterized by FT-IR spectrum, scanning electron microscopy (SEM) and energy dispersive spectrometer (SEM-EDS).","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"27 1","pages":"241-249"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86651489","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}

{"title":"Preparation of Modified nano-SiO2 by Bismuth and Iron as a novel Remover of Methylene Blue from Water Solution","authors":"F. Salimi, Keivan Tahmasobi, C. Karami, A. Jahangiri","doi":"10.29356/JMCS.V61I3.351","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.351","url":null,"abstract":"Modified nano-silica with Bismuth and Iron adsorbent was synthesized to be used as an effective adsorbent material for methylene blue (MB) removal from water solution. The prepared samples were characterized using SEM, FTIR, XRD and TEM. The effect of experimental parameters such as pH, contact time and initial concentration on adsorption treatment were studied. Results indicated that the optimum conditions for maximum adsorption of 20 mg/L MB were: contact time of 20 minutes, pH= 5-6 and 8 gr/L adsorbent, the remaining MB in solution was 1.75%. Langmuir and Freundlich isotherms were employed to model the experimental results and the Freundlich isotherm was the best-fitting models for the experiment results. The kinetic data were also analyzed through pseudo-first-order and pseudo-second-order models. The pseudo-second-order kinetic model well depicted the kinetics of dyes adsorption on adsorbent.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"18 1","pages":"250-259"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87180213","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}

{"title":"Synthesis, Characterization and Heavy Metal Ion Adsorption Behavior of Imidazole-Based Novel Polyamides and Polyimides","authors":"B. Soleimani, M. Taghavi, M. Ghaemy","doi":"10.29356/JMCS.V61I3.349","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.349","url":null,"abstract":"Imidazole-based polyamides (PA)s and polyimides (PI) s were prepared from condensation of a new aromatic heterocyclic diamine, 4,4›(4,4›-(2-(4-(triflouromethyl)phenyl)-1H-imidazole-4,5-dyl)bis(4,1-phenylen))bis(oxy)bis(3-(4,5-diphenyl-1H-imidazole-2-yl)aniline), with various diacids and dianhydrides, respectively. The structure of diamine, PAs and PIs were fully characterized by using elemental analysis, FT-IR, 1 H NMR and 13 C NMR techniques. Also, adsorption capability of these polymers for removal of heavy metal ions such as Co 2+ , Cr 3+ , Cd 2+ , Hg 2+ and Pb 2+ from aqueous solutions was also tested at pH 7-8. The PAs and PIs showed good solubility in aprotic polar organic solvents with high thermal stability exhibiting the glass transition temperatures (T g )s and 10% weight loss temperatures (T 10 %) in the range of 220-286 °C and 383-435 °C for PAs and 251-307 °C and 407-512 °C for PIs.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"11 1","pages":"229-240"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82886062","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}