Estudio de blancos moleculares asociados a la supervivencia y virulencia de cándida albicans para su potencial tratamiento por inhibidores usando screening virtual
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Date
2021
Authors
Torres Osorio, Lenin Rafael
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Abstract
La infección por el hongo Candidaalbicans es considerada de interés médico a nivel mundial. Este patógeno causa mortalidad y comorbilidad de manera considerable, lo cual, lo hace de interés biomédico. Los tratamientos farmacológicos cada vez son más inútiles por el desarrollo de la resistencia del patógeno hacia diferentes fármacos. La búsqueda de nuevos inhibidores es crucial actualmente. La bioinformática y el área de tamizaje virtual es una de las herramientas actualmente usadas para hallar nuevos fármacos y blancos potenciales. En este trabajo se exploró la búsqueda de un nuevo potencial blanco para la inhibición de C. albicans, de cincuenta blancos seleccionados, se escogió la proteína GPI-anchoredhemophore PGA10, la cual participa en la supervivencia y adquisición de nutrientes por parte de C. albicans. Usando las herramientas bioinformáticas Autodockvina y PyRx se analizó la afinidad molecular de 25 moléculas depositadas en la base de datos Zinc15. De las cuales, se obtuvieron resultados favorables para tres, conocidas como: ZINC000000065058, ZINC000000065374 y ZINC000000072389. Estos compuestos mostraron afinidad por la misma región del blanco GPI-anchoredhemophore PGA10. Estos hallazgos aportan un nuevo blanco potencial para el desarrollo de nuevos inhibidores y da directrices sobre tres nuevos fármacos que pudieran servir para la inhibición de C. albicans.
Infection with the Candida albicans fungus is of medical interest worldwide. This pathogen causes considerable mortality and comorbidity, which makes it of biomedical interest. Pharmacological treatments are increasingly useless due to the development of the pathogen's resistance to different drugs. The search for new inhibitors is crucial today. Bioinformatics and the virtual screening area are one of the tools currently used to find new drugs and potential targets. In this work, the search for a new potential target for the inhibition of C. albicans was explored. From fifty selected targets, the GPI-anchored hemophore PGA10 protein was chosen, which participates in the survival and acquisition of nutrients by C. albicans. Using the Autodockvina and PyRxbioinformatics tools, the molecular affinity of 25 molecules deposited in the Zinc15 database was analyzed. Of which, favorable results were obtained for three, known as: ZINC000000065058, ZINC000000065374 and ZINC000000072389. These compounds appear affinity for the same region of the target GPI-anchored hemophore PGA10. These findings provide a potential new target for the development of new inhibitors and provide guidelines for three new drugs that could serve to inhibit C. albicans.
Infection with the Candida albicans fungus is of medical interest worldwide. This pathogen causes considerable mortality and comorbidity, which makes it of biomedical interest. Pharmacological treatments are increasingly useless due to the development of the pathogen's resistance to different drugs. The search for new inhibitors is crucial today. Bioinformatics and the virtual screening area are one of the tools currently used to find new drugs and potential targets. In this work, the search for a new potential target for the inhibition of C. albicans was explored. From fifty selected targets, the GPI-anchored hemophore PGA10 protein was chosen, which participates in the survival and acquisition of nutrients by C. albicans. Using the Autodockvina and PyRxbioinformatics tools, the molecular affinity of 25 molecules deposited in the Zinc15 database was analyzed. Of which, favorable results were obtained for three, known as: ZINC000000065058, ZINC000000065374 and ZINC000000072389. These compounds appear affinity for the same region of the target GPI-anchored hemophore PGA10. These findings provide a potential new target for the development of new inhibitors and provide guidelines for three new drugs that could serve to inhibit C. albicans.
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Torres Osorio, L. (2021). Estudio de blancos moleculares asociados a la supervivencia
y virulencia de candidaalbicans para su potencial tratamiento por inhibidores usando screening virtual. (Tesis de maestría). Universidad Tecnológica de Bolívar