Search results for "Descriptor"
showing 10 items of 144 documents
Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach
2016
In a previous work, we developed the in house Virtual Lock-and-Key Approach (VLKA) in order to evaluate target assignment starting from molecular descriptors calculated on known inhibitors used as an information source. This protocol was able to predict the correct biological target for the whole dataset with a good degree of reliability (80%), and proved experimentally, which was useful for the target fishing of unknown compounds. In this paper, we tried to remodel the previous in house developed VLKA in a more sophisticated one in order to evaluate the influence of 3D conformation of ligands on the accuracy of the prediction. We applied the same previous algorithm of scoring and ranking b…
Investigation on Quantitative Structure-Activity Relationships of 1,3,4-Oxadiazole Derivatives as Potential Telomerase Inhibitors.
2020
Background:Telomerase, a reverse transcriptase, maintains telomere and chromosomes integrity of dividing cells, while it is inactivated in most somatic cells. In tumor cells, telomerase is highly activated, and works in order to maintain the length of telomeres causing immortality, hence it could be considered as a potential marker to tumorigenesis.A series of 1,3,4-oxadiazole derivatives showed significant broad-spectrum anticancer activity against different cell lines, and demonstrated telomerase inhibition.Methods:This series of 24 N-benzylidene-2-((5-(pyridine-4-yl)-1,3,4-oxadiazol-2yl)thio)acetohydrazide derivatives as telomerase inhibitors has been considered to carry out QSAR studies…
Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.
2016
In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation of the molecular graph and the subsequent calculation of the corresponding discrete derivative (finite difference) over a pair of elements (atoms). In earlier publications (22- 24), an unique event, named connected subgraphs, (based on the Kier-Hall's subgraphs) was systematically employed for the computation of the matrix F. The present report is a generalization of this notion, in which eleven additional events are introduced, classified in three categories, namely, topological (terminal paths, vertex path incidence, quantum subgrap…
Using food comfortability to compare food's sensory characteristics expectations of elderly people with or without oral health problems
2017
Food consumption is by far the most important point where food's organoleptic properties can be perceived and can elicit sensory pleasure. Ageing is often accompanied by oral impairments. Those impairments may impact food perception by changing texture perception and the release of flavor components, which have a significant impact on food acceptability. The present study aimed at evaluating the impact of oral health on the perception of food comfortability in an elderly population. This was achieved by asking elderly people with a good oral health and elderly people with poor oral health to rate six cereal products and six meat products using a food comfortability questionnaire. Thirty-sev…
A Simple Method to Predict Blood-Brain Barrier Permeability of Drug- Like Compounds Using Classification Trees
2017
Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challenging task; despite the numerous efforts realized to predict/measure BBB passage, they still have several drawbacks. Methods: The prediction of the permeability through the BBB is carried out using classification trees. A large data set of 497 compounds (recently published) is selected to develop the tree model. Results: The best model shows an accuracy higher than 87.6% for training set; the model was also validated using 10-fold cross-validation procedure and through a test set achieving accuracy values of 86.1% and 87.9%, correspondingly. We give a brief explanation, in structural terms, o…
Performances of Different Metabolic Lactobacillus Groups During the Fermentation of Pizza Doughs Processed from Semolina
2018
The main hypothesis of this work is that facultative and obligate heterofermentative Lactobacillus species can differently impact the final characteristics of pizza. The objective was to evaluate separately the behaviors of the obligate heterofermentative species (OHS), such as Lactobacillus sanfranciscensis, Lactobacillus brevis, and Lactobacillus rossiae, and the facultative heterofermentative species (FHS), including Lactobacillus plantarum, and Lactobacillus curvatus, in the sourdoughs to be used for pizza production. The production of the experimental pizzas was carried out with semolina (Triticum turgidum L. ssp. durum). The acidification process—which was followed by pH, total titrat…
Small RNA-seq analysis of circulating miRNAs to identify phenotypic variability in Friedreich's ataxia patients.
2018
AbstractFriedreich’s ataxia (FRDA; OMIM 229300), an autosomal recessive neurodegenerative mitochondrial disease, is the most prevalent hereditary ataxia. In addition, FRDA patients have shown additional non-neurological features such as scoliosis, diabetes, and cardiac complications. Hypertrophic cardiomyopathy, which is found in two thirds of patients at the time of diagnosis, is the primary cause of death in these patients. Here, we used small RNA-seq of microRNAs (miRNAs) purified from plasma samples of FRDA patients and controls. Furthermore, we present the rationale, experimental methodology, and analytical procedures for dataset analysis. This dataset will facilitate the identificatio…
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computati…
2017
Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials…
Off-Target-Based Design of Selective HIV-1 PROTEASE Inhibitors
2021
The approval of the first HIV-1 protease inhibitors (HIV-1 PRIs) marked a fundamental step in the control of AIDS, and this class of agents still represents the mainstay therapy for this illness. Despite the undisputed benefits, the necessary lifelong treatment led to numerous severe side-effects (metabolic syndrome, hepatotoxicity, diabetes, etc.). The HIV-1 PRIs are capable of interacting with “secondary” targets (off-targets) characterized by different biological activities from that of HIV-1 protease. In this scenario, the in-silico techniques undoubtedly contributed to the design of new small molecules with well-fitting selectivity against the main target, analyzing possible undesirabl…
La relación entre las palabras clave aportadas por autores de artículos de revista y su indización en las bases de datos ISOC, IME e ICYT
2005
Se analizan las palabras clave proporcionadas por autores en sus artículos científicos y los descriptores asignados a dichos artículos en varias bases de datos para averiguar el papel que juegan esas palabras clave durante el proceso de indización de los mismos. Para ello, se seleccionaron 108 publicaciones periódicas repartidas proporcionalmente entre Ciencias Sociales y Humanidades (36 revistas), Ciencia y Tecnología (36) y Ciencias Médicas y de la Salud (36). De cada una de las 108 publicaciones se escogieron 10 artículos repartidos entre diferentes años, por lo que se trabajó con un total de 1080 que cumplían dos condiciones: poseer palabras clave y estar indizados en las bases de datos…