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Solar-driven cO_(2) conversion to methane and methanol using different nanostructured cu_(2)O-based catalysts modified with Au nanoparticles

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Journal of Energy chemistry 2024年第4期91卷 287-298页

作者： João Angelo Lima Perini Lilian D.Moura Torquato Juliana Fde Brito Gustavo A.Andolpho Mateus A.Gonçalves Leonardo D.De Angelis Lucas D.Germano Susana I.córdoba de Torresi teodorico c.ramalho Maria V.Boldrin Zanoni São Paulo State University(UNESP) Institute of ChemistryRua Prof.Francisco Degni55AraraquaraSP 14800-060Brazil National Institute of Alternative Technologies for Detection Toxicological Evaluation and Removal of Micropollutants and Radioactive Substances(INCT-DATREM)São Paulo State University(UNESP)Institute of ChemistryRua Prof.Francisco Degni55AraraquaraSP 14800-060Brazil Laboratory of Molecular Modelling Department of ChemistryNatural Sciences InstituteFederal University of LavrasLavrasMG 37200-900Brazil Department of chemistry Faculty of ScienceUniversity of Hradec KrálovéHradec Králové50003Czech Republic Instituto de Química Universidade de São PauloAv.Prof.Lineu Prestes 74805508-080São PauloSPBrazil

This work describes the use of TiO_(2)nanotubes-based electrodes(TNT)modified with cu_(2)O nanostructures and gold nanoparticles for the photoelectroreduction of cO_(2)to produce value-added compounds.A thin layer of polydopamine was used as both an adherent agent and an electron transfer mediator,due to itsπ-conjugated electron *** highest production yield was achieved using a TNT@PDA/Nc/Au40%electrode,with Faradaic efficiencies of 47.4%(110.5μM cm^(-2))and 27.8%(50.4μM cm^(-2))for methanol and methane,*** performance of the photoelectrodes was shown to be cu_(2)O facet-dependent,with cubic structures leading to greater conversion of cO_(2)to methanol(43%)and methane(27%),compared to the octahedral morphology,while a higher percentage of metallic gold on the nanostructured cu_(2)O surface was mainly important for *** functional theory(DFT)calculations supported these findings,attributing the superior photoelectrocatalytic performance of the TNT@PDA/Nc/Au40%electrode for cH4generation to the formation of an OcH3intermediate bonded to Au *** using isotope-labeling and analysis by gas chromatograph-mass(Gc-MS)demonstrated that13cO_(2)was the source for photoelectrocatalytic generation of13cH3OH and13cH313cH2OH.

关键词： cu_(2)O nanocubes Photoelectrocatalysis Polydopamine cO_(2) photoelectroreduction DFT calculations

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Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

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Journal of Biophysical chemistry 2012年第1期3卷 58-71页

作者： Omar Deeb Sherin Alfalah Matheus P. Freitas Elaine F. F. da cunha teodorico c. ramalho Faculty of Pharmacy Al-Quds University Jerusalem Palestine

Two series of farnesyltransferase (FTase) inhibitors were grouped and their antimalarial activi-ties modeled by means of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR). A reliable model was achieved, with r2 for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, biological activities of congeners can be estimated using the QSAR model. The bioactivities of new compounds based on the miscellany of substructures of the two classes of FTase inhibitors were predicted using the MIA-QSAR model and the most promising ones were submitted to ADME (absorption, distribution, metabolism and excretion) and docking evaluation. Despite the smaller interaction energy of the two most promising, predicted compounds in comparison to the two most active compounds of the data set, one of the proposed structures did not violate any Lipinski’s rule of five. Therefore, it is either a potential drug or may drive synthesis of similar, improved compounds.

关键词： ADMET Docking Farnesyltransferase Inhibitors Malaria Multivariate Image Analysis-QSAR

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