Carrera Ingeniería Bioquímica

Permanent URI for this collectionhttp://repositorio.uta.edu.ec/handle/123456789/809

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    Estudios bioinformáticos para la identificación de posibles dianas terapéuticas en la enfermedad de Esclerosis Lateral Amiotrófica (ELA)
    (Universidad Técnica de Ambato. Facultad de Ciencia e Ingeniería en Alimentos y Biotecnología. Carrera de Ingeniería Bioquímica, 2021-09) López Pérez, Iván Gabriel; Galarza Galarza, Cristian Fernando
    The identification of new therapeutic targets for ALS disease is based on computer-aided drug design (CADD) by analyzing genes such as VCP and VABP against the Drugs-lib database, allowing the best site of action of proteins to be analyzed by virtual screening for drugability. Databases such as MalaCards, OMIM, Harmonizome and KEGG are analyzed to visualize the relevant disease genes. Elite genes that correlate with each other are chosen and grouped according to their dysfunction. In addition, biological networks are created and validated with the DrugBank database. Next, the metabolic pathway of the genes that follow the SOD1 gene mutations is analyzed and the most druggable domains are identified. Finally, the toxicological properties of the linked drugs are analyzed. The search for drug-interacting therapeutic targets is the aim of the present study. The results obtained through virtual screening allow the identification of drugs that may have effects on the disease, these are: Saquinavir and Astemizole, which are associated with the VCP and VABP genes, respectively. The drug Astemizole has better QSAR properties. The importance of the present study is the identification of the most relevant genes and the search for therapeutic targets in Amyotrophic Lateral Sclerosis. The information obtained could be used as a starting point for research into new drugs to counteract neurodegeneration.
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    Estudios bioinformáticos para la identificación de posibles dianas terapéuticas en la enfermedad de la Diabetes Mellitus tipo 2 (T2DM)
    (Universidad Técnica de Ambato. Facultad de Ciencia e Ingeniería en Alimentos y Biotecnología. Carrera de Ingeniería Bioquímica, 2022-03) Guevara Proaño, Luis David; Galarza Galarza, Cristian Fernando
    The search for therapeutic targets for the disease type 2 diabetes mellitus is based on computer-aided drug development through molecular concentration analysis and virtual screening in disease databases. The identification of the study gene requires analysis in different databases such as MalaCards, OMIM, Harmonizome and KEGG to validate the information on the genes involved in the disease. Thus, the genes with the greatest connections are chosen and grouped according to their genetic dysfunction to create biological networks and validated in the DrugBank database. Subsequently, an analysis of the metabolic pathway taken from KEGG that connect the target genes that maintain the identified mutation is performed and the three-dimensional structures are used to evaluate the domains plus drugs. Molecular coupling and screening simulations are then carried out, considering the compounds with the highest affinity for IRS-1, and finally the toxicity of the drugs is analyzed. QSAR models show that Zosuquidar, Rimacalib, Uk432097, Mosapramine, Devazepide and Setipiprant are the safest ligand compounds in toxicity analyses. The present study is based on the identification of the genes most associated with T2DM and the search for possible therapeutic targets through bioinformatics applied to computer-assisted drug design. The results obtained can be used for subsequent research studies to increase the therapeutic spectrum for T2DM or other metabolic degenerations.
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    Estudios informáticos de la enzima de Trypanosoma brucei hipoxantina-guanina-xantina fosforribosiltransferasa para el uso como target de desarrollo de medicamentos
    (Universidad Técnica de Ambato. Facultad de Ciencia e Ingeniería en Alimentos y Biotecnología. Carrera de Ingeniería Bioquímica, 2019-12) Hernández Orozco, Jhonny Stalyn; Mera Terán, David Andrés
    The computer-studies conducted on the enzyme hypoxanthine-guanine-xanthine phosphoribosyltransferase from T. brucei (TbHGXPRT) as a target for drug development were docking, refinement of structures and a phylogenetic analysis. The docking process consisted of using a library of compounds (CASPeR), the purpose of the study was to determine those compounds (drugs) that are potential inhibitors of the TbHGXPRT enzyme. The result of the study determined that 381 drugs have a significant Ki and therefore can be considered as potential inhibitors. The refinement process was carried out with two specific ligands (ANPs), this refinement process provides information about the interactions that are generated between the residues of the active site and the ligand. This information was used to observe how the 20 drugs selected in the docking study are located in the active site of the TbHGXPRT enzyme. The last analysis was the phylogenetic study of the phosphoribosyltransferase (PRTases) enzyme family, in this study the alignment of the protein sequences of 30 enzymes belonging to the PRTases family of several organisms was performed. Based on the alignment, it was possible to determine those organisms that presented highly conserved waste sites and those that had variations in these sites. The study is important because the compounds selected from the docking study can be used for in vitro and in vivo tests against the parasite. In addition, the phylogenetic study will allow these compounds to be tested in other parasites that have enzymes from the PRTase family.