Ciencias Exactas y Ciencias de la Salud
Permanent URI for this collectionhttps://hdl.handle.net/11285/551039
Pertenecen a esta colección Tesis y Trabajos de grado de las Maestrías correspondientes a las Escuelas de Ingeniería y Ciencias así como a Medicina y Ciencias de la Salud.
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- Quantitative structure-property/activity relationship (QSPR/QSAR) model towards the prediction of novel fullerene derivatives as drug nanocarriers: the case of the CXCR7 protein and chemotherapy drugs used for breast cancer(Instituto Tecnológico y de Estudios Superiores de Monterrey, 2023-06-20) Robles Hernández, Jonathan Siu Loong; Miralrio Pineda, Alan Joel; emiggomez, emipsanchez; Del Castillo Vázques, Roxana Mitzayé; Escuela de ingeniería y ciencias; Campus Estado de México; Medina Medina, Dora IlianaThis project aimed to study the CXCR7 protein, related to the membrane and expressed in various forms of cancer. We will seek to calculate the binding score between breast cancer drugs and the most favorable active site in CXCR7, isolated and forming a complex with water-soluble derivatives of fullerene C60 as a nanocarrier, by molecular docking. Antitumoral drugs were tested to evaluate the behavior of the C60 to act as a drug nanocarrier. A collection of quantitative structure activity/property relationship (QSAR/QSPR) models were obtained to predict the protein-ligand binding score based on descriptors of the isolated molecules. To propose new nanomaterials that serve as drug carriers, this project proposes creating a QSPR model to predict the binding score between drugs and ligand-nanocarrier complexes. As a result of this study, it has been obtained that the binding score, when is used the fullerenes C60 or C60-COOH, has a higher magnitude in comparison with the binding score of the isolated drug. Another important conclusion is that the binding site for the isolated drugs with the CXCR7 protein is different in comparison to the drug with fullerene C60, in the first case the binding site is inside of the protein, and in the second case is outside of the protein. The case of drug-C60-COOH complex has three possible binding sites. With this project was possible to obtain mathematical models to predict the binding score between the protein and the isolated drug, the complex drug-C60, and drug-C60-COOH. In case of isolated drug, was possible to obtain a model with a MAPE (Mean Absolute Percentage Error) value of 6.17% by the use of artificial intelligence (AI). Besides, for drug-C60 complex was possible to obtain a mathematical model by multiple linear regression (MLR) with a MAPE of 4.97%. Finally, for drug-C60-COOH complex was possible to obtain a model with MAPE value of 6.7% by MLR.
- Adsorption of diatomic greenhouse gases and compounds using molybdenum disulphide monolayers: First principles studies(Instituto Tecnológico y de Estudios Superiores de Monterrey, 2022-11-27) Gutiérrez Rodríguez, Josué; REYES RETANA, JOSE ANGEL; 2168988; Miralrio Pineda, Alan Joel; puemcuervo, emipsanchez; Reyes Retana, José Angel; School of Engineering and Sciences; Campus Estado de México; Medina Medina, Dora IlianaCurrently, the amount of greenhouse gases has increased dramatically due to human activities. Its negative impacts could be mitigated by the research of novel materials. Restrictions of size, in one or more dimensions, changes some properties of materials such as bidimensional materials (2D). The adsorption of pollutant gases on graphene has shown stability issues. However, some studies suggest that the adsorption on molybdenum disulfide monolayer is stable, although its surface is chemically inert and needs to be activated. Molybdenum disulfide monolayer can be chemically activated by point defects, for example, small clusters of coinage metals (Au, Ag or Cu). Dispersion-corrected density functional theory will allow analyzing some properties of group 11 small clusters embedded into MoS2 monolayers and their interaction with greenhouse gases and common atmospheric components. The chemical bonding was analyzed in terms of projected density of states and Bader charges. Simulation results will contribute to the production of theoretical data needed for a better understanding of physical-chemical properties and hence the development of greenhouse gas mitigation systems. Findings will be communicated to contribute to the research of novel methods for the reduction of greenhouse gas levels by using this modified bi dimensional material.