Examinando por Autor "Cortez Gómez, Frank L."

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    Identificación de moléculas naturales con potencial actividad antibacteriana, contra bacterias gram positivas, a través del análisis in silico de propiedades fisicoquímicas de dos librerías de compañías farmacéuticas
    (Bucaramanga : Universidad de Santander, 2018, 2018-06-26) Cortez Gómez, Frank L.; Rondón Villarreal, Paola
    Antibiotic resistance is a threat to human health, with increasing reports of multiple resistant multidrug bacteria and few advances in research for more than 20 years (Kelley et al., 2011). In the search for a solution, molecules of natural origin can be a good alternative for the appearance of new antibiotics (Taylor, 2013). In addition, rational drug design allows the in silico analysis of molecules by computational tools, and this can increase the chances of identifying biologically effective compounds of natural origin against bacteria. Among these in silico tools, there are QSAR techniques that analyze the relationship between structure and biological activity, in models to predict the activity of a molecule (Cox et al., 2013, Soukup et al., 2016). On the other hand, the use of computational tools such as QSAR, also allows to calculate physicochemical kind, electrophysical properties, possible interactions, binding sites, drug-eligibility and toxicity, through the use of mathematical models and statistical tools that allow the analysis of a large amount of data (Shin et al., 2017; McPhillie et al., 2015; Cherkasov et al., 2014). Therefore, in this degree work, computational tools were used to establish design rules (in the absence of clear rules for this purpose) for molecules with antibacterial activity against gram-positive and drug-eligible bacteria, which were subsequently used to select natural molecules from the bookshop of the Interbioscreen company with potential antibacterial activity (https://www.ibscreen.com/natural-compounds). The use of these computational tools allowed to significantly reduce the space of possible molecules to be analyzed in future experimental tests, going from a set of 66,107 possible molecules to just a list of 257 candidate molecules.