Revista de la Sociedad Química de Mexico最新文献_第9页

Reactivity Sites in Dopamine Depend on its Intramolecular Hydrogen Bond 多巴胺的反应位点依赖于其分子内氢键

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.348

E. García-Hernández, J. Garza

{"title":"Reactivity Sites in Dopamine Depend on its Intramolecular Hydrogen Bond","authors":"E. García-Hernández, J. Garza","doi":"10.29356/JMCS.V61I3.348","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.348","url":null,"abstract":"In this work, three conformers of dopamine were theoretically analyzed, two of them forming an intramolecular hydrogen bond between OH groups in the catechol moiety, the third one without this interaction. The used theoretical method was based on the Kohn-Sham method within the hybrid exchange-correlation functionals without empirical parameters, PBE0. The molecular geometry obtained by this method was contrasted with that obtained from the second-order many-body perturbation theory (MP2) method and the 6-31+G(d), 6-311+G(d) and 6-311++G(d,p) basis sets. Global reactivity descriptors were predicted by using only the PBE0/6-311++G(d,p) method. This method revealed that dopamine is not a good acceptor of electrons. Thus, in one charge transfer process, this compound prefers donating electrons, as observed experimentally. All global chemical predictors do not show important changes regardless of the presence of an intramolecular hydrogen bond. However, in the case of local reactivity predictors, oxygen atoms of the catechol moiety exhibit changes when this contact is present. This conclusion was confirmed when 8 catechol derivatives were analyzed with the same procedure applied over the dopamine. Additionally, the carbon atoms opposite to the carbon atoms linked to oxygen atoms, in the catechol moiety, present the biggest changes when these systems donate one electron. Consequently, the electron involved during the charge transfer process of these systems will be detached from the region defined between these two carbon atoms.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"40 1","pages":"222-228"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77700970","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}

引用次数: 9

Progress on the Computational Development of Epigenetic Modulators of DNA Methyltransferases 3A and 3B DNA甲基转移酶3A和3B表观遗传调节剂的计算研究进展

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.353

Oscar Palomino-Hernández, A. C. Jardínez-Vera, J. Medina‐Franco

引用次数: 4

Study of CH/π Interactions in the Molecular Recognition between Acetyl Galactopyranoside and 6-substituted 2-Methoxypyridines and 2(1H)-Pyridones 乙酰半乳糖苷与6-取代2-甲氧基吡啶和2(1H)-吡啶酮分子识别中CH/π相互作用的研究

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.346

Fabián Cuétara-Guadarrama, Karla Ramírez-Gualito, G. Cuevas

{"title":"Study of CH/π Interactions in the Molecular Recognition between Acetyl Galactopyranoside and 6-substituted 2-Methoxypyridines and 2(1H)-Pyridones","authors":"Fabián Cuétara-Guadarrama, Karla Ramírez-Gualito, G. Cuevas","doi":"10.29356/JMCS.V61I3.346","DOIUrl":"https://doi.org/10.29356/JMCS.V61I3.346","url":null,"abstract":"Se diseno y sintetizo una serie de receptores 2(1H)-piridonas 6-sustiuidos asi como sus derivados 2-metoxipiridnas para su evaluacion en el reconocimiento molecular del sustrato acetil 2,3,4,6-tetra-O-metil-β-D-galactopiranosido. Se realizaron experimentos en 1H-RMN de titulacion (determinacion de la constante de afinidad K a ) y de perturbacion del desplazamiento quimico con el fin de evaluar la capacidad que tienen estos receptores para formar interacciones CH/π con el sustrato. La adicion de 2-metoxipridinas al sustrato provoco el desplazamiento a campos altos de las senales de los protones H3, H4 y H5 y el desplazamiento a campos bajos de la senal del proton H2 del sustrato. Los valores de afinidad K a determinados para la asociacion entre las 2(1H)-piridonas y el galactopiranosido mostraron que el reconocimiento molecular resulto muy debil, como es de esperarse. Estos resultados demostraron la existencia de las interacciones CH/π y reflejaron su naturaleza de fuerzas intermoleculares debiles. Finalmente se hicieron calculos DFT para demostrar la geometria del reconocimiento molecular entre las 2(1H)-piridonas y el galactopiranosido","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"45 1","pages":"205-216"},"PeriodicalIF":0.0,"publicationDate":"2017-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85484622","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}

引用次数: 1

Synthesis of Metforminium Succinate by Melting. Crystal Structure, Thermal, Spectroscopic and Dissolution Properties 熔融法制备琥珀酸二甲双胍。晶体结构，热，光谱和溶解性质

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.345

Eduardo Plata-Vargas, C. Cruz-Hernandez, A. Dorazco‐González, I. Fuentes-Noriega, D. Morales‐Morales, J. M. Germán-Acacio

引用次数: 7

Toxicity Assessment of Structurally Relevant Natural Products from Mexican Plants with Antinociceptive Activity 具有抗伤活性的墨西哥植物结构相关天然产物的毒性评价

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.344

K. Martínez-Mayorga, Andrés F. Marmolejo-Valencia, F. Cortés‐Guzmán, J. García-Ramos, E. Sánchez-Flores, J. Barroso‐Flores, J. Medina‐Franco, Baldomero Esquivel-Rodriguez

引用次数: 7

Development and ICH Validation of a RP-HPLC-UV Method for the Quantification of Thimerosal in Topic Creams 主题乳膏中硫柳汞定量的RP-HPLC-UV方法的建立及ICH验证

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-12 DOI: 10.29356/JMCS.V60I4.110

G. Pérez-Caballero, Nancy Muro-Hidalgo, E. A. Morales-Hipólito, A. Villaseñor, R. López-Arellano

{"title":"Development and ICH Validation of a RP-HPLC-UV Method for the Quantification of Thimerosal in Topic Creams","authors":"G. Pérez-Caballero, Nancy Muro-Hidalgo, E. A. Morales-Hipólito, A. Villaseñor, R. López-Arellano","doi":"10.29356/JMCS.V60I4.110","DOIUrl":"https://doi.org/10.29356/JMCS.V60I4.110","url":null,"abstract":"A reversed phase high-performance liquid chromatography (RP-HPLC) method for determination of Thimerosal (TMS) in topical creams was optimized and validated according to the ICH guidelines which include accuracy, precision, selectivity, robustness, limit of detection (LOD), limit of quantification (LOQ), linearity and range. For topical creams, sample treatment is often an overwhelming step essentially due to its oily nature. For the first time a simple and robust extraction procedure for TMS using phosphate buffer (pH 5.5, 0.2M) was successfully developed. This method describes the TMS quantitation by HPLC in a topical product containing 0.01% fluocinolone acetonide (FLA) as the active molecule. The HPLC separation was achieved on a Column Symmetry® and a methanol: phosphate buffer (pH 2.5, 0.05M) 70:30 v/v mobile phase and wavelength 218 nm. Results from both standards and samples showed adequate validation parameters. Noteworthy, linearity was within the range 1.2 - 2.8 μg/mL. Additionally, robustness and TMS stability were established after sample extraction. The method provides an efficient and safe quality control tool for determination of TMS in topical creams.","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"130 1","pages":"188-193"},"PeriodicalIF":0.0,"publicationDate":"2017-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74607265","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}

引用次数: 0

Binding of Oxovanadium(IV) Complexes to Blood Serum Albumins 钒氧(IV)复合物与血清白蛋白的结合

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-12 DOI: 10.29356/JMCS.V57I3.205

Enoch Cobbina, S. Mehtab, I. Correia, Gisela Gonçalves, I. Tomaz, I. Cavaco, T. Jakusch, Eva Enyedi, T. Kiss, J. Pessoa

{"title":"Binding of Oxovanadium(IV) Complexes to Blood Serum Albumins","authors":"Enoch Cobbina, S. Mehtab, I. Correia, Gisela Gonçalves, I. Tomaz, I. Cavaco, T. Jakusch, Eva Enyedi, T. Kiss, J. Pessoa","doi":"10.29356/JMCS.V57I3.205","DOIUrl":"https://doi.org/10.29356/JMCS.V57I3.205","url":null,"abstract":"In this work the binding of V IV O 2+ and V IV O-complexes to serum albumins {human serum albumin (HSA), bovine serum albumin (BSA) and porcine serum albumin (PSA)} are studied using circular dichroism (CD), electron paramagnetic resonance (EPR) and visible absorption spectroscopy. The results confirm previous findings that V IV O 2+ occupies at least two types of binding sites on albumin: 'the strong vanadium binding site' (designated by VBS1) and 'the weak vanadium binding sites' (designated by VBS2). VBS1 binds 1 mol equivalent of V IV O 2+ . On the other hand VBS2 correspond to binding of several mol equivalents of V IV O, and studies done with PSA in the presence of excess Zn II ions indicate that VSB2 corresponds to two distinct types of sites. The hyperfine coupling constant Az for V IV O 2+ binding at VBS2 on HSA and BSA are all very similar (~168 × 10 -4 cm -1 ) but differ slightly on PSA (~166 × 10 -4 cm -1 ) due to differences in the binding sets. When (V IV O)-HSA systems are titrated with maltol ternary species of (maltol)m(V IV O)mHSA and (maltol)2m(V IV O)mHSA stoichiometry form which are clearly distinguishable from the binary (V IV O)-HSA system by the type and intensity of the CD spectra recorded. Changes are also observable in the intensity of the X-band EPR spectra, but not much in the hyperfine coupling constants Az, which are all in the range 166-167 × 10 -4 cm -1 . The results further","PeriodicalId":21347,"journal":{"name":"Revista de la Sociedad Química de Mexico","volume":"13 1","pages":"180-191"},"PeriodicalIF":0.0,"publicationDate":"2017-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72748042","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}

引用次数: 17

Essential oil chemical composition of Mentha mozaffarianii Jamzad seeds 芒萁种子精油化学成分研究

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-12 DOI: 10.29356/JMCS.V60I1.66

Sara Tavakkoli-Khaledi, J. Asgarpanah

引用次数: 6

Synthesis and Anticancer Activity of Gold(I)-Chloroquine Complexes 金(I)-氯喹配合物的合成及抗癌活性研究

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-12 DOI: 10.29356/JMCS.V57I3.210

M. Navarro, William Castro, Sorenlis González, M. Abad, P. Taylor

引用次数: 12

Towards the Bioassay Activity Landscape Modeling in Compound Databases 化合物数据库中生物测定活性景观建模研究

Revista de la Sociedad Química de Mexico Pub Date : 2017-10-12 DOI: 10.29356/JMCS.V56I2.316

J. Medina‐Franco, J. Waddell

引用次数: 10