Designing Novel Antitrypanosomal Agents from a Mixed Graph-Theoretical Substructural Approach

Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the ""in silico"" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 882-894. 2010

Synthesis, characterization and adsorption properties of porous mixed valent diruthenium(II,III)-terephthalate and diruthenium(II,III)-adipate polymers

Two porous mixed valent diruthenium(II,III)-dicarboxylate compounds have been prepared and characterized by spectroscopic methods, X-ray diffraction and thermogravimetry. Crystalline solids of [Ru(2)(tere)(2)Cl] center dot 3.5H(2)O (tere=terephthalate) and [Ru(2)(adip)(2)Cl] center dot 1.5H(2)O (adip=adipate) consist of extended chains in which polymeric layers of multiply metal-metal bonded [Ru(2)](5+) cores are bridged by dicarboxylate ligands in paddlewheel type geometries. Units of [Ru(2)(dicarboxylate)(2)](n)(+) are linked by axial bridging chloride ions generating three-dimensional networks. The polymers loose non-bonded water molecules at low temperatures but do not undergo thermal decomposition below 280-300 degrees C. Both of compounds exhibit high BET surface areas, [Ru(2)(tere)(2)Cl]: 235 m(2) g(-1) and [Ru(2)(adip)(2)Cl]: 281 m(2) g(-1), and occlude similar numbers of mol of N(2) per mol of metal. The terephthalate ligand generated an organized structure with supermicropores (total pore size of 0.24 cm(3) g(-1)) while the adipate ligand led to a mesoporous structure (total pore sizes of 0.47 cm(3) g(-1)) for the corresponding diruthenium(II,III)-dicarboxylate polymers. (c) 2008 Elsevier B.V. All rights reserved.

Microwave-Assisted Derivatization of Cellulose in an Ionic Liquid: An Efficient, Expedient Synthesis of Simple and Mixed Carboxylic Esters

Microwave (MW)-assisted cellulose dissolution in ionic liquids (ILs) has routinely led either to incomplete biopolymer solubilization, or its degradation. We show that these problems can be avoided by use of low-energy MW heating, coupled with efficient stirring. Dissolution of microcrystalline cellulose in the IL 1-allyl-3-methylimidazolium chloride has been achieved without changing its degree of polymerization; regenerated cellulose showed pronounced changes in its index of crystallinity, surface area, and morphology. MW-assisted functionalization of MCC by ethanoic, propanoic, butanoic, pentanoic, and hexanoic anhydrides has been studied. Compared with conventional heating, MW irradiation has resulted in considerable decrease in dissolution and reaction times. The value of the degree of substitution (DS) was found to be DS(ethanoate) > DS(propanoate) > DS(butanoate). The values of DS(pentanoate) and DS(hexanoate) were found to be slightly higher than DS(ethanoate). This surprising dependence on the chain length of the acylating agent has been reported before, but not rationalized. On the basis of the rate constants and activation parameters of the hydrolysis of ethanoic, butanoic, and hexanoic anhydrides in aqueous acetonitrile (a model acyl transfer reaction), we suggest that this result may be attributed to the balance between two opposing effects, namely, steric crowding and (cooperative) hydrophobic interactions between the anhydride and the cellulosic surface, whose lipophilicity has increased, due to its partial acylation. Four ethanoate-based mixed esters were synthesized by the reaction with a mixture of the two anhydrides; the ethanoate moiety predominated in all products. The DS is reproducible and the IL is easily recycled. (C) 2009 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 134-143, 2010

Mixed-Ligand Complexes of Technetium and Rhenium with Tridentate Benzamidines and Bidentate Benzoylthioureas

Mixed-ligand complexes of technetium(V) or rhenium(V) containing tridentate N-[(dialkylamino)(thiocarbonyl)]benzamidine (H(2)L(1)) and bidentate N,N-dialkyl-N`-benzoylthiourea (HL(2)) ligands were formed in high yields when (NBu(4))[MOCl(4)] (M = Tc or Re) or [ReOCl(3)(PPh(3))(2)] was treated with mixtures of the proligands. Other approaches for the synthesis of the products are reactions of [MOCl(L(1))] complexes with HL(2) or compounds of the-composition [ReOCl(2)(PPh(3))(L(2))] with H(2)L(1). The resulting air-stable [MO(L(1))(L(2))] complexes possess potential for the development of metal-based radiopharmaceuticals. [TcO(L(1))(L(2))] complexes are readily reduced by PPh3 with formation of [Tc(L(1))(L(2))(PPh(3))]. The resulting Tc(III) complexes undergo two almost-reversible oxidation steps corresponding to one-electron transfer processes. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

The Mixed-Method Library: Qualitative Research and the Future of Assessment in Higher Education

This presentation was offered as part of the CUNY Library Assessment Conference, Reinventing Libraries: Reinventing Assessment, held at the City University of New York in June 2014.

Activist Women's Voices Oral History Collection, 1995-2000 Finding Aid

The Activist Women's Voices Oral History Project, funded by AT&T, the Ford Foundation, the Ms. Foundation for Education and Communication, and the New York Council for Humanities, is committed to documenting the voices of unheralded activist women in community-based organizations in New York City. The archive was established in 1995 under the direction of Professors Joyce Gelb and Patricia Laurence with the aim of creating linkages between activist women in the New York City community and student and faculty researchers at the City University of New York.

Feasible estimation of generalized linear mixed models (GLMM) with weak dependency between groups

This paper presents a two-step pseudo likelihood estimation technique for generalized linear mixed models with the random effects being correlated between groups. The core idea is to deal with the intractable integrals in the likelihood function by multivariate Taylor's approximation. The accuracy of the estimation technique is assessed in a Monte-Carlo study. An application of it with a binary response variable is presented using a real data set on credit defaults from two Swedish banks. Thanks to the use of two-step estimation technique, the proposed algorithm outperforms conventional pseudo likelihood algorithms in terms of computational time.

Dissonant Voices : Philosophy, Children's Literature, and Perfectionist Education

Dissonant Voices has a twofold aspiration. First, it is a philosophical treatment of everyday pedagogical interactions between children and their elders, between teachers and pupils. More specifically it is an exploration of the possibilities to go on with dissonant voices that interrupt established practices – our attunement – in behaviour, practice and thinking. Voices that are incomprehensible or expressions that are unacceptable, morally or otherwise. The text works on a tension between two inclinations: an inclination to wave off, discourage, or change an expression that is unacceptable or unintelligible; and an inclination to be tolerant and accept the dissonant expression as doing something worthwhile, but different. The second aspiration is a philosophical engagement with children’s literature. Reading children’s literature becomes a form of philosophising, a way to explore the complexity of a range of philosophical issues. This turn to literature marks a dissatisfaction with what philosophy can accomplish through argumentation and what philosophy can do with a particular and limited set of concepts for a subject, such as ethics. It is a way to go beyond philosophising as the founding of theories that justify particular responses. The philosophy of dissonance and children’s literature becomes a way to destabilise justifications of our established practices and ways of interacting. The philosophical investigations of dissonance are meant to make manifest the possibilities and risks of engaging in interactions beyond established agreement or attunements. Thinking of the dissonant voice as an expression beyond established practices calls for improvisation. Such improvisations become a perfectionist education where both the child and the elder, the teacher and the student, search for as yet unattained forms of interaction and take responsibility for every word and action of the interaction. The investigation goes through a number of picture books and novels for children such as Harry Potter, Garmann’s Summer, and books by Shaun Tan, Astrid Lindgren and Dr. Seuss as well narratives by J.R.R. Tolkien, Henrik Ibsen, Jane Austen and Henry David Thoreau. These works of fiction are read in conversation with philosophical works of, and inspired by, Ludwig Wittgenstein and Stanley Cavell, their moral perfectionism and ordinary language philosophy.

'In Charge of the Truffula Seeds' : On Children's Literature, Rationality and Children's Voices in Philosophy

In this paper I investigate how philosophy can speak for children and how children can have a voice in philosophy and speak for philosophy. I argue that we should understand children as responsible rational individuals who are involved in their own philosophical inquiries and who can be involved in our own philosophical investigations-not because of their rational abilities, but because we acknowledge them as conversational partners, acknowledge their reasons as reasons, and speak for them as well as let them speak for us and our rational community. In order to argue this I turn, first, to Gareth Matthews' philosophy of childhood and suggest a reconstruction of some of his concepts in line with the philosophy of Stanley Cavell. Second, in order to examine more closely our conceptions of rationality and our pictures of children, I consider the children's books, The Lorax and Where is My Sister? and Henrik Ibsen's play, The Wild Duck.

Likelihood prediction for generalized linear mixed models under covariate uncertainty

This paper presents the techniques of likelihood prediction for the generalized linear mixed models. Methods of likelihood prediction is explained through a series of examples; from a classical one to more complicated ones. The examples show, in simple cases, that the likelihood prediction (LP) coincides with already known best frequentist practice such as the best linear unbiased predictor. The paper outlines a way to deal with the covariate uncertainty while producing predictive inference. Using a Poisson error-in-variable generalized linear model, it has been shown that in complicated cases LP produces better results than already know methods.

Parameter estimation of Poisson generalized linear mixed models based on three different statistical principles : a simulation study

Generalized linear mixed models are flexible tools for modeling non-normal data and are useful for accommodating overdispersion in Poisson regression models with random effects. Their main difficulty resides in the parameter estimation because there is no analytic solution for the maximization of the marginal likelihood. Many methods have been proposed for this purpose and many of them are implemented in software packages. The purpose of this study is to compare the performance of three different statistical principles - marginal likelihood, extended likelihood, Bayesian analysis-via simulation studies. Real data on contact wrestling are used for illustration.

The fall descriptions and health characteristics of older adults with hip fracture : a mixed methods study

Background: In light of the multifactorial etiology of fall-related hip fracture, knowledge of fall circumstances may be especially valuable when placed in the context of the health of the person who falls. We aimed to investigate the circumstances surrounding fall-related hip fractures and to describe fall circumstances in relation to participants' health and functional characteristics. Methods: The fall circumstances of 125 individuals (age >= 50 years) with hip fracture were investigated using semi-structured interviews. Data concerning participants' health (comorbidities and medications) and function (self-reported performance of mobility, balance, personal activities of daily living and physical activity, previous falls and hand grip strength) were collected via medical records, questionnaires and dynamometry. Using a mixed methods design, both data sets were analysed separately and then merged in order to provide a comprehensive description of fall events and identify eventual patterns in the data. Results: Fall circumstances were described as i) Activity at the time of the fall: Positional change (n = 24, 19%); Standing (n = 16, 13%); Walking (n = 71, 57%); Balance challenging (n = 14, 11%) and ii) Nature of the fall: Environmental (n = 32, 26%); Physiological (n = 35, 28%); Activity-related indoor (n = 8, 6%) and outdoor (n = 8, 6%); Trips and slips on snow (n = 20, 16%) and in snow-free conditions (n = 12, 10%) and Unknown (n = 10, 8%). We observed the following patterns regarding fall circumstances and participants' health: those who fell i) during positional change had the poorest functional status; ii) due to environmental reasons (indoors) had moderate physical function, but high levels of comorbidity and fall risk increasing medications; iii) in snow-free environments (outdoors) appeared to have a poorer health and functional status than other outdoor groups. Conclusions: Our findings indicate that patterns exist in relation to the falls circumstances and health characteristics of people with hip fracture which build upon that previously reported. These patterns, when verified, can provide useful information as to the ways in which fall prevention strategies can be tailored to individuals of varying levels of health and function who are at risk for falls and hip fracture.

Theological Voices. PAC Politics and the Abortion Debate: Abortion Politics and the Reagan Era

This investigation shall focus upon the issue of legalized abortion. I believe the complex controversy surrounding the issue of abortion, demonstrates more clearly than any other single contemporary issue the social, political, moral and religious forces working for change in a post-Reagan America. I shall examine in depth the theology, writings, strategies and activities of those Americans who seek to express themselves and their beliefs in religious, or religiously supported interest groups. The current debate surrounding abortion legislation lends itself to several forms of analysis: religious, political, sociological, etc. I will write from the perspective of a student of religion. I shall focus more upon the religious, moral and theological conviction-s of the abortion activists than upon their constitutional right to free speech or assembly. I shall give more attention to denominational structures and church/state relations than to the structuring of representative districts and democratic theory.

Selective Synthesis of Oxacalix[6]arenes and Mixed Oxacalix[4]arenes

Calixarenesare macrocycles composed of benzene rings meta linked to each other by one carbon atom. These exotic compounds can be used for a variety of purposes including metalleaching for environmental cleanup, surface technology, luminescent probes, nuclear waste treatment, among others. A variety of calixarenesexist, including azacalix[n]arenesthiocalix[n]arenes(where n = the number of benzene rings) and oxacalix[n]arenes; these macrocycles use nitrogen, sulfur and oxygen, respectively, as the atom whichlinks the benzene rings together. My research has focused on synthesizing oxacalix[6]arenes (“hexamer”) in high yield, which is a synthetic challenge because it is generally accepted that oxacalix[n>4]arenes will thermodynamically decompose to the oxacalix[4]arene (“tetramer”); i.e. heating the reaction mixture will yield the tetramer, not the hexamer. To generate the hexamer, “trimer”precursors have been synthesized, in the hopes of facilitating hexamer ring closure.