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A 2D-QSPR approach to predict blood-brain barrier penetration of drugs acting on the central nervous system BJPS
Sá,Matheus Malta de; Pasqualoto,Kerly Fernanda Mesquita; Rangel-Yagui,Carlota de Oliveira.
Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/brain partition coefficient (logBB). As the experimental evaluation of logBB is time and cost consuming, theoretical methods such as quantitative structure-property relationships (QSPR) can be useful to predict logBB values. In this study, a 2D-QSPR approach was applied to a set of 28 drugs acting on the CNS, using the logBB property as biological data. The best QSPR model [n = 21, r = 0.94 (r² = 0.88), s = 0.28, and Q² = 0.82] presented three molecular descriptors: calculated n-octanol/water partition coefficient (ClogP), polar surface area (PSA), and...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Two-dimensional quantitative structure-property relationships (2D-QSPR); Calculated n-octanol/water partition coefficient (ClogP); Blood-brain barrier; Benzodiazepines.
Ano: 2010 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502010000400016
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Chalcones and N-acylhydrazones: direct analogues? Exploratory data analysis applied to potential novel antileishmanial agents BJPS
Rando,Daniela Gonçalves; Giarolla,Jeanine; Pasqualoto,Kerly Fernanda Mesquita; Ferreira,Elizabeth Igne.
Leishmaniasis is an important health and social problem for which there is limited effective therapy. Chalcones and N-acylhydrazones have been studied as promising antileishmanial agents in enzymatic inhibition and in vitro assays. Since these chemical classes of compounds also resemble each other structurally, it would be useful to investigate whether they share direct analogy. Exploratory data analysis was applied to a library of chalcones and nitrated N-acylhydrazones assayed against Leishmania donovani to investigate their similarity. Under the conditions applied in the present study, the two classes did not present functional or structural analogy.
Tipo: Info:eu-repo/semantics/article Palavras-chave: Chalcones; N-acylhydrazones; Antileishmanial agents; Leishmaniasis; Chemometrics.
Ano: 2010 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502010000200019
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Exploring the in vivo wound healing effects of a recombinant hemolin from the caterpillar Lonomia obliqua J. Venom. Anim. Toxins incl. Trop. Dis.
Sato,Ana Claudia; Bosch,Rosemary Viola; Will,Sonia Elisabete Alves; Alvarez-Flores,Miryam Paola; Goldfeder,Mauricio Barbugiani; Pasqualoto,Kerly Fernanda Mesquita; Silva,Bárbara Athayde Vaz Galvão da; Andrade,Sonia Aparecida de; Chudzinski-Tavassi,Ana Marisa.
Abstract Background Hemolin proteins are cell adhesion molecules from lepidopterans involved in a wide range of cell interactions concerning their adhesion properties. However, hemolin’s roles in cell proliferation and wound healing are not fully elucidated. It has been recently reported that rLosac, a recombinant hemolin from the caterpillar Lonomia obliqua, presents antiapoptotic activity and is capable of improving in vitro wound healing. Therefore, this study aimed to explore rLosac’s in vivo effects using a skin wound healing model in rats. Methods Circular full-thickness wounds in the rat dorsum skin were treated either with rLosac, or with saline (control), allowing healing by keeping the wounds occluded and moist. During the wound healing, the...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Hemolin; RLosac; Wound healing; Collagen.
Ano: 2016 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1678-91992016000100324
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Polymeric micelles and molecular modeling applied to the development of radiopharmaceuticals BJPS
Grallert,Sibila Roberta Marques; Rangel-Yagui,Carlota de Oliveira; Pasqualoto,Kerly Fernanda Mesquita; Tavares,Leoberto Costa.
Micelles composed of amphiphilic copolymers linked to a radioactive element are used in nuclear medicine predominantly as a diagnostic application. A relevant advantage of polymeric micelles in aqueous solution is their resulting particle size, which can vary from 10 to 100 nm in diameter. In this review, polymeric micelles labeled with radioisotopes including technetium (99mTc) and indium (111In), and their clinical applications for several diagnostic techniques, such as single photon emission computed tomography (SPECT), gamma-scintigraphy, and nuclear magnetic resonance (NMR), were discussed. Also, micelle use primarily for the diagnosis of lymphatic ducts and sentinel lymph nodes received special attention. Notably, the employment of these diagnostic...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Radiopharmaceuticals/development; Polymeric micelles/diagnostic application; Radioisotopes; Imaging diagnostic agents; Diagnostic techniques.
Ano: 2012 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502012000100002
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