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  • Article


  • Authors: Le, Thi Thu Huong (2015)

  • In the present report, the challenging task of drug delivery across the blood-brain barrier (BBB) is ad-dressed via a computational approach. The BBB passage was modeled using classification and regression schemes on a novel extensive and curated data set (the largest to the best of our knowledge) in terms of log BB. Prior to the model development, steps of data analysis that comprise chemical data curation, structural, cutoff and cluster analy-sis (CA) were conducted. Linear Discriminant Analysis (LDA) and Multiple Linear Regression (MLR) were used to fit clas-sification and correlation functions. The best LDA-based model showed overall accuracies over 85% and 83% and for the training and test sets, respectively. Also a MLR-based model with acceptable explanation of more t...

  • Article


  • Authors: Le, Thi Thu Huong (2015)

  • The present manuscript describes a novel 3D-QSAR alignment free method (QuBiLS-MIDAS Duplex) based on algebraic bilinear, quadratic and linear forms on the k th two-tuple spatial-(dis)similarity matrix. Generalization schemes for the inter-atomic spatial distance using diverse (dis)-similarity measures are discussed. On the other hand, normalization approaches for the two-tuple spatial-(dis)similarity matrix by using simple- and double-stochastic and mutual probability schemes are introduced. With the aim of taking into consideration particular inter-atomic interactions in total or local-fragment indices, path and length cut-off constraints are used. Also, in order to generalize the use of the linear combination of atom-level indices to yield global (molecular) definit...

  • Article


  • Authors: Bui, Thanh Tung; Nguyen, Hai Thanh; Le, Thi Thu Huong (2015)

  • BACKGROUND: Oxidative stress has been considered one of the causes of aging. For this reason, treatments based on antioxidants or those capable of increasing endogenous antioxidant activity have been taken into consideration to delay aging or age-related disease progression. AIM: In this paper, we determine if resveratrol and exercise have similar effect on the antioxidant capacity of different organs in old mice. METHODS: Resveratrol (6 months) and/or exercise (1.5 months) was administered to old mice. Markers of oxidative stress (lipid peroxidation and glutathione) and activities and levels of antioxidant enzymes (SOD, catalase, glutathione peroxidase, glutathione reductase and transferase and thioredoxin reductases, NADH cytochrome B5-reductase and NAD(P)H-quinone accepto...

  • Article


  • Authors: Le, Thi Thu Huong (2015)

  • In many absorption, distribution, metabolism, and excretion (ADME) modeling problems, imbalanced data could negatively affect classification performance of machine learning algorithms. Solutions for handling imbal-anced dataset have been proposed, but their application for ADME modeling tasks is underexplored. In this paper, var-ious strategies including cost-sensitive learning and resam-plingmethodswere studied to tackle themoderate imbalance problem of a large Caco-2 cell permeability database. Simple physicochemical molecular descriptors were utilized for data modeling. Support vector machine classifiers were con-structed and compared using multiple comparison tests. Results showed that the models developed on the basis of resampling strategies displayed better performanc...

  • Article


  • Authors: Le, Thi Thu Huong (2014)

  • The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic tree. This en-zyme is involved in the production of melanin and some other pigments in humans, animals and plants, including skin pigmentations in mammals, and browning process in plants and vegetables. Therefore, enzyme inhibitors has been under the attention of the scientist community, due to its broad applications in food, cosmetic, agricultural and medicinal fields, to avoid the undesirable effects of abnormal melanin overproduction. However, the research of novel chemical with anti-tyrosinase activity demands the use of more efficient tools to speed up the tyrosinase inhibitors discovery process. This chapter is focused in the different components of a predictive modeling w...

  • Article


  • Authors: Le, Thi Thu Huong (2015)

  • The atom-based quadratic indices are used in this work together with some machine learning techniques that includes: support vector machine, artificial neural network, random forest and k-nearest neighbor. This methodology is used for the development of two quantitative structure-activity relationship (QSAR) studies for the prediction of proteasome inhibition. A first set consisting of active and non-active classes was predicted with model performances above 85% and 80% in training and validation series, respectively. These results provided new approaches on proteasome inhibitor identification encouraged by virtual screenings procedures

  • Article


  • Authors: Bui, Thanh Tung; Nguyen, Hai Thanh; Duong, Thi Ly Huong; Le, Thi Thu Huong; Vu, Duc Loi; Nguyen, Huu Tung (2015)

  • Tetracera scandens L. (Dilleniaceae) is a genus of flowering plants of the Dilleniaceae family. It has been reported that Tetracera scandens L. content hight amout of flavonoids. From the ethanol extract of leaves of Tetracera scandens L, we have been isolated six known flavonoids compounds. Their structures were identified as quercetin-3-O-L-rhamnoside (1), genistein (2), quercetin (3), quercetin 3-O-β-D-glucuronide (4), kaempferol (5) and quercetin-3-O-α-L-arabinofuranoside (6) on the basis of spectroscopic data and by comparing their physicochemical and spectral data with those published in literatures

  • Article


  • Authors: Bui, Thanh Tung; Nguyen, Thanh Hai; Le, Thi Thu Huong; Duong, Thi Ly Huong (2014)

  • The etiology and pathophysiology of inflammatory bowel disease (IBD), which is a multifactorial disorder, remain poorly understood. Curcuma longa extract has been demonstrated to exhibit anti-inflammatory activity in the literature. Here, we examined the effect of C. longa extract on dextran sulfate sodium (DSS)-induced colitis over a period of 7 days. The extract (150 mg/kg/b.w.) was mixed with the diet of the mice. C. longa significantly reduced the Disease Activity Index and myeloperoxidase activity. The extract also suppressed the levels of pro-inflammatory IL-1β, IL-6, IL-17, INFγ, TNF-α and increased the level of IL-10. Additionally, the protein expression levels of COX-2 and iNOS were reduced by C. longa extract. Our results suggest that C. longa extract exerts beneficial eff...

  • Article


  • Authors: Bui, Thanh Tung; Nguyen, Thanh Hai; Pham, Thi Minh Hue; Le, Thi Thu Huong; Duong, Thi Ly Huong; Vu, Duc Loi (2015)

  • Objective: To investigate the protective potential of ethanolic extracts of Tetracera scandens L. ( T. scandens ) against CCl induced oxidative stress in liver tissues. Methods: Dried leaf powder of T. scandens was extracted with ethanol and concentrated to yield a dry residue. Rats were administered with 100 mg/kg of ethanolic extracts orally once daily for one week. Animals were subsequently administered with a single dose of CCl 4 (1 mL/kg body weight, intraperitoneal injection). Various assays, such as serum levels of alanine aminotransferase, aspartate aminotransferase, lipid peroxidation, protein oxidation (carbonyl protein group), tumor necrosis factor alpha, catalase, superoxide dismutase, and glutathione peroxidase, were used to assess damage caused by CCl and the protectiv...

  • Article


  • Authors: Le, Thi Thu Huong; Gerardo, M. Casañola-Martin; Facundo, Pérez-Giménez; Yovani, Marrero-Ponce;  Advisor: Matilde, Merino-Sanjuán; Concepción, Abad; Humberto, González-Díaz (2015)

  • The ubiquitin–proteasome pathway (UPP) plays an important role in the degradation of cellular proteins and regulation of different cellular processes that include cell cycle control, proliferation, differentiation, and apoptosis. In this sense, the disruption of proteasome activity leads to dif-ferent pathological states linked to clinical disorders such as inflammation, neurodegeneration, and cancer. The use of UPP inhibitors is one of the proposed approaches to manage these alterations. On other hand, the ChEMBL database con-tains >5,000 experimental outcomes for >2,000 compounds tested as possible proteasome inhibitors using a large number of pharmacological assay protocols. All these assays report a large number of experimental parameters of biological activ-ity like E...