Abstract
The variability of methicillin-resistant Staphylococcus aureus (MRSA), its rapid adaptive response against environmental changes, and its continued acquisition of antibiotic resistance determinants have made it commonplace in hospitals, where it causes the problem of multidrug resistance. In this study, we used molecular topology to develop several discriminant equations capable of classifying compounds according to their anti-MRSA activity. Topological indices were used as structural descriptors and their relationship with anti-MRSA activity was determined by applying linear discriminant analysis (LDA) on a group of quinolones and quinolone-like compounds. Four extra equations were constructed, named DFMRSA1, DFMRSA2, DFMRSA3 and DFMRSA4 (DFMRSA was built in a previous study), all with good statistical parameters, such as Fisher–Snedecor F (>68 in all cases), Wilk’s lambda (<0.13 in all cases), and percentage of correct classification (>94% in all cases), which allows a reliable extrapolation prediction of antibacterial activity in any organic compound. The results obtained clearly reveal the high efficiency of combining molecular topology with LDA for the prediction of anti-MRSA activity.
Highlights
Staphylococcus aureus is a Gram-positive bacterium that causes important infections in humans
Topological indices were used as structural descriptors and their relationship with anti-methicillin-resistant Staphylococcus aureus (MRSA) activity was determined by applying linear discriminant analysis (LDA) on a group of quinolones and quinolone-like compounds
The development of resistance of microorganisms such as Staphylococcus aureus is one of the most important problems that has appeared in recent years in the treatment of infectious diseases
Summary
Staphylococcus aureus is a Gram-positive bacterium that causes important infections in humans. Antibiotic resistance occurs when the bacteria that cause the infection survive after exposure to a drug that, under normal conditions, would kill or inhibit its growth [3]. As a result, these surviving strains multiply and spread, due to the lack of competition from other strains sensitive to the same drug. MRSA is an important cause of infections, both of community and hospital origin, and represents a major clinical and public health problem due to the limited treatment options (partly due to its worldwide spread), well-established resistance to vancomycin (formerly the antibiotic of choice for MRSA infections), and high number of therapeutic failures [5,6]. According to the latest antibacterial resistance report developed by the European Center for Disease Prevention and Control (ECDC), MRSA strains are present in virtually the entire European continent, being one of the most common causes of nosocomial infections [8]
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