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Molecular Docking of 4-Tert-buthyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol (LQM319) on Fas Receptor (CD95)

Journal of Cancer Therapy 2013年第1期4卷 176-181页

作者： Oscar Zuniga Victor HVazquez Ana Maria Velazquez Victor HAbrego Sandra Diaz-Barriga Arceo Patricia Ramirez Roberto Diaz enrique angeles Laboratorio de Toxicologia y Genetica Departamento de C.BiologicasFacultad de Estudios Superiores CuautitlanUniversidad Nacional Autonoma de MexicoCuautitlan IzcalliMexico Laboratorio de Quimica Medicinal Departamento de Ciencias Quimicas Facultad de Estudios Superiores Cuautitlan Universidad Nacional Autonoma de MexicoCuautitlan IzcalliMrxico.

The balance between cell proliferation and cell growth characterizes tissue homeostasis on one side and cell death on the other side. Fas receptor-mediated apoptosis is a control mechanism for tissue homeostasis, and avoiding this death pathway predisposes to many human diseases, including cancer. Current therapies for this disease are invasive and do not have the desired effect in the control of the disease. In this context, the search for new drugs that contribute to a better treatment is gaining more relevance. 4-tert-butyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol (LQM319) [1,2] is a drug currently in preclinical stage, and we have shown that it has a hypertensive effect, similar to captopril, in a hypertensive rat model. Different studies have shown that some chemicals that are used as antihypertensive agents have an antineoplastic effect against certain types of cancer, as is the case of hydralazine [3], and captopril [4], among others [5]. On the other hand, it has been reported that morpholine derivatives may activate Fas (CD95)-mediated apoptosis. The aim of the present study was to show the interaction between CD95 (receptor) and thiomorpholine derivatives (ligand) using molecular modeling and docking studies, and to elucidate the possible action mechanism of 4-tert-butyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol.

关键词： Fas Receptor (CD95) Fas Ligand (FasL) Docking

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Solvent-Free Synthesis of Carboxylic Acids and Amide Analogs of CAPE(Caffeic Acid Phenethyl Ester)under Infrared Irradiation Conditions

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Green and Sustainable Chemistry 2015年第2期5卷 81-91页

作者： Pablo A.Martínez-Soriano Jose R.Macías-Perez Ana Maria Velazquez Brigida del Carmen Camacho-enriquez Gustavo Pretelin-Castillo Monica B.Ruiz-Sanchez Victor H.Abrego-Reyes Saul Villa-Trevino enrique angeles Laboratorio de Quimica Medicinal y Teorica Departamento de Ciencias QuimicasFES CuautitlanUniversidad Nacional Autonoma de MexicoCuautitlan IzcalliMexico Departamento de Biologia celular Centro de Investigacion y Estudios AvanzadosInstituto Politecnico NacionalMexicoD.F.Mexico Qsar Analytics S.A.de C.V.Ciudad Satelite Naucalpan de JuarezMexico

A convenient and easy method is described for the formation of carboxamides from carboxylic acids and primary amines in solventless conditions using infrared (IR) light. Thus, under IR light, cinnamic acid derivatives... 详细信息

关键词： Amides Carboxylic Acids Amines Infrared Light Solventless CAPE CAPA Cinnamic Acid Analogs

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Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity

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Computational Chemistry 2019年第1期7卷 1-26页

作者： Vazquez-Valadez Victor Hugo Hernandez-S.Manuel Alejandro Velazquez-S.Ana Maria Rosales-H.Maria Leyva-R.Marco Antonio Prado-O.Maria Guadalupe Munoz-G.Marco Antonio Alba-H.Fernando Abrego Victor Cruz-A.Diego angeles enrique Laboratorio de Quimica Medicinal Departamento de Ciencias QuimicasFES-Cuautitlan UNAMEdo.Mex.Mexico Laboratorio de Investigacion Nave 3000 Departamento de Ciencias QuimicasFES-Cuautitlan UNAMEdo.Mex.Mexico Departamento de Quimica CINVESTAVCd.Mx.Mexico Laboratorio 1 de la UIM Departamento de Ciencias BiologicasFES-Cuautitlan UNAMEdo.Mex.Mexico QSAR Analytics S.A.de C.V. Edo.Mex.Mexico

Carbamates are molecules that have different types of biological activities and provide a particular chemical control against ticks. The new structures of the proposed compounds were optimized and synthetized respectively, through a molecular model using the methods:PM3, HF and DFT applying the B3LYP functional, with the basis 6-31+G(d) and 6-311+G(d,p), BVP86 and PBEPBE with 6-31+G(d) and the vibrational frequencies computed. These calculated frequencies were compared with the experimental ones to determine the most accurate level of theory for the prediction of vibrational frequencies of the compounds. The best results were obtained through HF/631+G(d). Additionally, we report a modification to obtain this type of compounds, and based on the amino-dehalogenation of ethyl chloroformate, different benzyl ethyl carbamates were synthesized modifying the base molecule. The performances obtained were compared to others already reported. The methodology used allowed us to synthesize new carbamates using benzylamine derivatives through a modification on the basic catalysis of the addition-elimination reaction.

关键词： N-Carbamates Ixodicide Molecular Modeling

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Ab externo implantation of the MicroShunt, a poly (styrene-block-isobutylene-blockstyrene) surgical device for the treatment of primary open-angle glaucoma: a review

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Eye and Vision 2019年第1期6卷 303-311页

作者： Omar Sadruddin Leonard Pinchuk Raymund angeles Paul Palmberg Santen Inc EmeryvilleCAUSA. InnFocus Inc. a Santen CompanyMiamiFLUSA Bascom Palmer Eye Institute University of Miami Miller School of MedicineMiamiFLUSA

Trabeculectomy remains the‘gold standard’intraocular pressure(IOP)-lowering procedure for moderate-to-severe glaucoma;however,this approach is associated with the need for substantial post-operative *** glaucoma surgery(MIGS)procedures aim to reduce the need for intra-and post-operative management and provide a less invasive means of lowering ***,MIGS procedures are associated with only modest reductions in IOP and are targeted at patients with mild-to-moderate glaucoma,highlighting an unmet need for a less invasive treatment of advanced and refractory *** PRESERFLO®MicroShunt(formerly known as InnFocus MicroShunt)is an 8.5 mm-long(outer diameter 350μm;internal lumen diameter 70μm)glaucoma drainage device made from a highly biocompatible,bioinert material called poly(styrene-block-isobutylene-blockstyrene),or *** lumen size is sufficiently small that at normal aqueous flow hypotony is avoided,but large enough to avoid being blocked by sloughed cells or *** MicroShunt achieves the desired pressure range in the eye by draining aqueous humor from the anterior chamber to a bleb formed under the conjunctiva and Tenon’s *** device is implanted ab externo with intraoperative Mitomycin C via a minimally invasive(relative to incisional surgery)surgical procedure,enabling precise control of placement without the need for gonioscopy,suture tension control,or suture *** implantation procedure can be performed in combination with cataract surgery or as a standalone *** MicroShunt received ConformitéEuropéenne(CE)marking in 2012 and is intended for the reduction of IOP in eyes of patients with primary open-angle glaucoma in which IOP remains uncontrolled while on maximum tolerated medical therapy and/or in which glaucoma progression warrants *** clinical studies assessing the long-term safety and efficacy of the MicroShunt have been completed;a Phase 3 multicenter,randomized clinical study comp

关键词： Ab externo Glaucoma Micro-invasive glaucoma surgery MicroShunt Mitomycin C SIBS polymer

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A “false positive” octreoscan in ileal Crohn’s disease

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World Journal of Gastroenterology 2008年第34期14卷 5349-5352页

作者： Alberto Fernandez Olga Tabuenca angeles Peteiro Gastroenterology Department POVISA Hospital Nuclear Medicine Department POVISA Hospital Pathology Department POVISA Hospital

We present a case report of a patient with a suspicious ileal carcinoid tumour. Clinical examination as well as computer tomograghy (CT) scan suggested a tumour. Octeotride scan showed uptake in the same bowel loop reported as pathological in CT. The patient underwent surgery and biopsy which reported Crohn’s disease (CD). The interest in the case is due to the fact that this is, to the best of our knowledge, the second report of Crohn’sdisease as a cause of false positive octeotride scan. Unfortunately, no somatostatin recptors could be found in the sample, so further studies should be performed.

关键词： Crohn's disease Carcinoid tumour Octreoscan Somatostatin receptor scintigraphy ^111In-DTPA- octreotido

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ISG15 and ISGylation:Emergence in the cytoskeleton dynamic and tumor microenvironment

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BIOCELL 2022年第5期46卷 1209-1213页

作者： angeles C.TECALCO-CRUZ Posgrado en Ciencias Genómicas Universidad Autónoma de la Ciudad de México(UACM)Ciudad de México03300México

Cytoskeletal remodeling affects the shape,adhesion,and motility of *** dynamics are modulated by matrix proteins,integrins,and several cytokines in the tumor *** this scenario,signaling is activated by integrins and interferons,which can induce ISG15 gene *** gene encodes a ubiquitin-like protein that functions as a protein modifier via the ISGylation ***,non-conjugated ISG15 acts as a cytokine-like *** this viewpoint,the interplay between free ISG15,protein ISGylation,and cytoskeletal dynamics in the tumor microenvironment is discussed.

关键词： Tumor microenvironment ISG15 ISGylation Cytoskeleton dyn

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New concepts for generating interspecies chimeras using human pluripotent stem cells

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Protein & Cell 2022年第4期13卷 234-238页

作者： Alejandro De Los angeles Jun Wu Department of Psychiatry Yale University School of MedicineNew HavenCTUSA Department of Molecular Biology University of Texas Southwestern Medical CenterDallasTXUSA Hamon Center for Regenerative Science and Medicine University of Texas Southwestern Medical CenterDallasTXUSA

The worldwide paucity of transplantable organs for patients is a devastating *** different approaches have been conceived to address this donor organ shortage,one strategy that has garnered significant attention recently is the prospect of producing human organs in animals through a technique called interspecies blastocyst complementation based on the generation of interspecies *** blastocyst complementation works by injecting pluripotent stem(PS)cells from one species into organogenesis-disabled blastocysts of another species(Kobayashi et al.,2010).As the chimeric embryo develops,donor cells can fill the vacated developmental organ niche and enrich in a target organ of *** principle,interspecies blastocyst complementation may one day allow the generation of human organs inside ***,some ethical issues concerning research and potential human clinical use with chimeras persist(Hyun,2019).

关键词： organs donor generating

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Roles of Polycomb complexes in regulating gene expression and chromatin structure in plants

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Plant Communications 2022年第1期3卷 135-151页

作者： Fernando Baile angeles Gomez-Zambrano Myriam Calonje Institute of Plant Biochemistry and Photosynthesis(IBVF-CSIC-US) Avenida Americo Vespucio 4941092 SevilleSpain

The evolutionary conserved Polycomb Group(PcG)repressive system comprises two central protein complexes,PcG repressive complex 1(PRC1)and *** complexes,through the incorporation of histone modifications on chromatin,have an essential role in the normal development of *** recent years,a significant effort has been made to characterize these complexes in the different kingdoms,and despite there being remarkable functional and mechanistic conservation,some key molecular principles have *** this review,we discuss current views on the function of plant PcG *** compare the composition of PcG complexes between animals and plants,highlight the role of recently identified plant PcG accessory proteins,and discuss newly revealed roles of known PcG *** also examine the mechanisms by which the repression is achieved and how these complexes are recruited to target ***,we consider the possible role of some plant PcG proteins in mediating local and long-range chromatin interactions and,thus,shaping chromatin 3D architecture.

关键词： Polycomb Group PRC1 PRC2 histone modifications gene repression chromatin organization

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Determinants of saturation magnetic flux density in Fe-based metallic glasses:insights from machine-learning models

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Rare Metals 2024年第10期43卷 5256-5267页

作者： Jie Xiong Bo-Wen Bai Hao-Ran Jiang angeles Faus-Golfe Materials Genome Institute Shanghai UniversityShanghai 200444China Institute of Special Environments Physical Sciences Harbin Institute of TechnologyShenzhen 518055China Laboratoire de Physique des 2 Infinis Irene Joliot-Curie(IJCLab) CNRS-IN2P3Universite Paris-Saclay91405 OrsayFrance

Fe-based metallic glasses have garnered significant attention due to their low coercivity force and core *** the saturation magnetic flux density(Bs)of Fe-based metallic glasses is crucial for their industry *** work constructed a dataset comprising330 training data and 157 test *** support vector regression model surpassed the tree-based ensemble models in the test set and demonstrated comparable accuracy to the tree-based ensemble models in the training ***,we proposed an indicator for Bsbased on symbolic *** newly proposed indicator exhibits a Pearson correlation coefficient exceeding 0.92 with *** present work provides a simple and accurate formula for predicting the Bsof Fe-based amorphous alloys,demonstrating the effectiveness of machine learning approaches in discovering novel soft magnetic materials.

关键词： Saturation magnetic flux density Fe-based metallic glasses Machine learning Symbolic regression

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Central role of Yes-associated protein and WW-domain-containing transcriptional co-activator with PDZ-binding motif in pancreatic cancer development

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World Journal of Gastroenterology 2019年第15期25卷 1797-1816页

作者： enrique Rozengurt Guido Eibl Department of Medicine David Geffen School of Medicine University of California at Los Angeles CURE: Digestive Diseases Research Center Department of Surgery David Geffen School of Medicine University of California at Los Angeles

Pancreatic ductal adenocarcinoma(PDAC) remains a deadly disease with no efficacious treatment options. PDAC incidence is projected to increase, which may be caused at least partially by the obesity epidemic. Significantly enhanced efforts to prevent or intercept this cancer are clearly warranted. Oncogenic KRAS mutations are recognized initiating events in PDAC development, however, they are not entirely sufficient for the development of fully invasive *** genetic alterations and/or environmental, nutritional, and metabolic signals, as present in obesity, type-2 diabetes mellitus, and inflammation, are required for full PDAC formation. We hypothesize that oncogenic KRAS increases the intensity and duration of the growth-promoting signaling *** exciting studies from different laboratories indicate that the activity of the transcriptional co-activators Yes-associated protein(YAP) and WW-domaincontaining transcriptional co-activator with PDZ-binding motif(TAZ) play a critical role in the promotion and maintenance of PDAC operating as key downstream target of KRAS signaling. While initially thought to be primarily an effector of the tumor-suppressive Hippo pathway, more recent studies revealed that YAP/TAZ subcellular localization and co-transcriptional activity is regulated by multiple upstream signals. Overall, YAP has emerged as a central node of transcriptional convergence in growth-promoting signaling in PDAC cells. Indeed, YAP expression is an independent unfavorable prognostic marker for overall survival of PDAC. In what follows, we will review studies implicating YAP/TAZ in pancreatic cancer development and consider different approaches to target these transcriptional regulators.

关键词： Pancreatic cancer Yes-associated protein and WW-domain-containing transcriptional co-activator with PDZ-binding motif Oncogenic Kras Obesity Signaling network and loops

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