RESUMO
The content of selenocysteine in cells has an important effect on a variety of human diseases, and the detection of selenocysteine by fluorescent sensors in vivo has shown many advantages. In order to further develop fast-reaction-time, good-selectivity, and high-sensitivity long-wavelength selenocysteine fluorescent sensors, we designed and synthesized the compound YZ-A4 as a turn-on fluorescent sensor to detect the content of selenocysteine. The quantitative detection range of the sensor YZ-A4 to selenocysteine was from 0 to 32 µM, and the detection limit was as low as 11.2 nM. The sensor displayed a rapid turn-on response, good selectivity, and high sensitivity to selenocysteine. Finally, we have demonstrated that YZ-A4 could be used for fluorescence imaging of selenocysteine in living cells.
Assuntos
Corantes Fluorescentes , Selenocisteína , Humanos , Microscopia de Fluorescência , Imagem Óptica , Espectrometria de FluorescênciaRESUMO
Since the fluctuation of cellular selenocysteine (Sec) concentration plays an all-important role in the development of numerous human disorders, the real-time fluorescence detection of Sec in living systems has attracted plenty of interest during the past decade. In order to obtain a faster and more sensitive small organic molecule fluorescence sensor for the Sec detection, a new ratiometric fluorescence sensor Q7 was designed based on the fluorescence resonance energy transfer (FRET) strategy with coumarin fluorophore as energy donor and 4-hydroxy naphthalimide fluorophore (with 2,4-dinitrobenzene sulfonate as fluorescence signal quencher and Sec-selective recognition site) as an energy acceptor. The sensor Q7 exhibited only a blue fluorescence signal, and displayed two well distinguished emission bands (blue and green) in the presence of Sec with ∆λ of 68 nm. Moreover, concentrations ranging of quantitative detection of Sec of Q7 was from 0 to 45 µM (limit of detection = 6.9 nM), with rapid ratiometric response, high sensitivity and selectivity capability. Impressively, the results of the living cell imaging test demonstrated Q7 has the potentiality of being an ideal sensor for real-time Sec detection in biosystems.
Assuntos
Transferência Ressonante de Energia de Fluorescência/instrumentação , Imagem Óptica/instrumentação , Selenocisteína/metabolismo , Células A549 , HumanosRESUMO
With the recent research advances in molecular biology and technology multiple credible hypotheses about the progress of Alzheimer's disease (AD) have been proposed, among which the amyloid and cholinergic hypotheses are commonly used to develop reliable therapeutic agents. The multitarget-directed ligand (MTDL) approach was taken in this work to develop muilti-functional agents, which can mainly serve as dual beta-secretase (BACE 1) and Acetylcholinesterase (AChE) inhibitors. Series of new compounds were designed, synthesized and evaluated in this work, from which we identified 2-((4-(1,3-dioxoisoindolin-2-yl)benzyl)amino)-2-oxoethyl-2-(4-methoxyphenyl)acetate (1h) as a new dual cholinesterase and beta-secretase inhibitor without toxicity.
Assuntos
Acetilcolinesterase/metabolismo , Secretases da Proteína Precursora do Amiloide/antagonistas & inibidores , Inibidores da Colinesterase/síntese química , Inibidores da Colinesterase/farmacologia , Doença de Alzheimer/tratamento farmacológico , Doença de Alzheimer/metabolismo , Peptídeos beta-Amiloides/metabolismo , Linhagem Celular , Células HEK293 , Humanos , LigantesRESUMO
In the present research an attempt was made to develop and optimize rapamycin (Rapa) loaded hollow magnetic Fe3O4/graphene oxide (Fe3O4/GO) nanocomposites using solvent evaporation technique and response surface methodology (RSM). A Box-Behnken design (BBD) with a three-level, three-factor was used to determine preparation parameters that would achieve the highest encapsulation efficiency (EE) and drug loading capacity (DLC). At optimum conditions such as mass ratio of Rapa to Fe3O4/GO (Rapa: Fe3O4/GO) 0.45, oscillation rate 144.0, and volume ratio of water to solvent (W/S) 4.2, the EE and DLC of experimentally prepared particles reached 84.92 ± 5.50% and 28.68 ± 2.54% respectively. The morphological assessment results showed that hollow Fe3O4 nano-aggregates were evenly and tightly dispersed on the layer of GO membrane. After the addition of GO and encapsulation of Rapa, the Fe3O4/GO nanocomposites and Rapa loaded magnetic Fe3O4/GO (Fe3O4/GO-Rapa) nanocomposites showed saturation magnetization of 57.77 and 40.71 emu/g respectively. The drug releasing experiment indicated a slightly acidic atmosphere, which was suitable for Rapa releasing from the obtained Fe3O4/GO nanocomposites. The cell counting Kit-8 (CCK-8) assays demonstrated the hollow Fe3O4/GO nanocomposites could effectively improve the efficacy of Rapa in killing HepG2 cells, which displayed a concentration-dependent manner. All these results suggested the prepared Fe3O4/GO nanocomposites have a potential application in drug delivery system.
Assuntos
Grafite , Nanocompostos , Sirolimo/administração & dosagem , Portadores de Fármacos , Liberação Controlada de Fármacos , ÓxidosRESUMO
With the recent research advances in molecular biology and technology, multiple credible hypotheses about the progress of Alzheimer's disease (AD) have been proposed; multi-target drugs have emerged as an innovative therapeutic approach for AD. Current clinical therapy for AD patients is mainly palliative treatment targeting acetylcholinesterase (AChE). Inhibition of phosphodiesterase 5A (PDE5A) has recently been validated as a potentially novel therapeutic approach for Alzheimer's disease (AD). In this work, series of new compounds were designed, synthesized and evaluated as dual cholinesterase and PDE5A inhibitor. Biological results revealed that some of these compounds display good biological activities against AChE with IC50 values about 44.67-169.80nM (donepezil IC50 50.12nM). Notably, compound 12 presented potent activities against PDE5A with IC50 values about 50µM (sildenafil IC50 12.59µM), and some of these compounds showed low cell toxicity to A549 cells in vitro.
Assuntos
Acetilcolinesterase/metabolismo , Doença de Alzheimer/tratamento farmacológico , Inibidores da Colinesterase/farmacologia , Nucleotídeo Cíclico Fosfodiesterase do Tipo 5/metabolismo , Desenho de Fármacos , Inibidores de Fosfodiesterase/farmacologia , Doença de Alzheimer/metabolismo , Linhagem Celular Tumoral , Sobrevivência Celular/efeitos dos fármacos , Inibidores da Colinesterase/síntese química , Inibidores da Colinesterase/química , Relação Dose-Resposta a Droga , Humanos , Estrutura Molecular , Inibidores de Fosfodiesterase/química , Relação Estrutura-AtividadeRESUMO
Photoactivatable fluorophores have become an important technique for the high spatiotemporal resolution of biological imaging. Here, we developed a novel photoactivatable probe (PHBT), which is based on 2-(2-hydroxyphenyl)benzothiazole (HBT), a small organic fluorophore known for its classic luminescence mechanism through excited-state intramolecular proton transfer (ESIPT) with the keto form and the enol form. After photocleavage, PHBT released a ratiometric fluorophore HBT, which showed dual emission bands with more than 73-fold fluorescence enhancement at 512 nm in buffer and more than 69-fold enhancement at 452 nm in bovine serum. The probe displayed a high ratiometric imaging resolution and is believed to have a wide application in biological imaging.
RESUMO
Alkaline phosphatase (ALP) is an important diagnostic indicator of many human diseases. To quantitatively track ALP in biosystems, herein, for the first time, we report an efficient two-photon ratiometric fluorescent probe, termed probe 1 and based on classic naphthalene derivatives with a donor-π-acceptor (D-π-A) structure and deprotection of the phosphoric acid moiety by ALP. The presence of ALP causes the cleave of the phosphate group from naphthalene derivatives and the phosphate group changes the ability of the intramolecular charge transfer (ICT) and remarkably alters the probe's photophysical properties, thus an obvious ratiometric signal with an isoemissive point is observed. The fluorescence intensity ratio displayed a linear relationship against the concentration of ALP in the concentration range from 20 to 180 U/L with the limit of detection of 2.3 U/L. Additionally, the probe 1 is further used for fluorescence imaging of ALP in living cells under one-photon excitation (405 nm) or two-photon excitation (720 nm), which showed a high resolution imaging, thus demonstrating its practical application in biological systems.
Assuntos
Fosfatase Alcalina/metabolismo , Corantes Fluorescentes/química , Células HeLa , Humanos , Concentração de Íons de Hidrogênio , Fótons , Teoria Quântica , Espectrometria de FluorescênciaRESUMO
BACKGROUND: Although many studies have estimated the association between the butyrylcholinesterase (BCHE) K variant and Alzheimer's disease (AD) risk, the results are still controversial. We thus conducted this meta-analysis. MATERIAL/METHODS: We searched NCBI, Medline, Web of Science, and Embase databases to find all eligible studies. Odds ratios (ORs) with 95% confidence intervals (CIs) were used to assess the strength of the association. RESULTS: We found a significant association between BCHE K variant and AD risk (OR=1.20; 95% CI 1.03-1.39; P=0.02). In the stratified analysis by ethnicity, we observed a significant association between BCHE K variant and AD risk in Asians (OR=1.32; 95% CI 1.02-1.72; P=0.04). However, no significant association between BCHE K variant and AD risk in Caucasians was found (OR=1.14; 95% CI 0.95-1.37; P=0.16). When stratified by the age of AD onset, we found that late-onset AD (LOAD) was significantly associated with BCHE K variant (OR=1.44; 95% CI 1.05-1.97; P=0.02). No significant association between BCHE K variant and early-onset AD (EOAD) risk was observed (OR=1.16; 95% CI 0.89-1.51; P=0.27). Compared with non-APOE ε4 and non-BCHE K carriers, no significant association between BCHE K variant and AD risk was found (OR=1.11; 95% CI 0.91-1.35; P=0.30). However, APOE ε4 carriers showed increased AD risk in both non-BCHE K carriers (OR=2.81; 95% CI 1.75-4.51; P=0.0001) and BCHE K carriers (OR=3.31; 95% CI 1.82-6.02; P=0.0001). CONCLUSIONS: The results of this meta-analysis indicate that BCHE K variant might be associated with AD risk.
Assuntos
Doença de Alzheimer/genética , Butirilcolinesterase/genética , Polimorfismo de Nucleotídeo Único , Idade de Início , Idoso , Idoso de 80 Anos ou mais , Doença de Alzheimer/enzimologia , Doença de Alzheimer/etnologia , Apolipoproteína E4/genética , Povo Asiático/genética , Feminino , Predisposição Genética para Doença , Humanos , Masculino , Razão de Chances , Viés de Publicação , Risco , Sensibilidade e Especificidade , População Branca/genéticaRESUMO
The V600E BRAF kinase mutation, which activates the downstream MAPK signaling pathway, commonly occurs in about 8% of all human malignancies and about 50% of all melanomas. In this study, we employed virtual screening and chemical synthesis to identify a series of N-(thiophen-2-yl) benzamide derivatives as potent BRAF(V600E) inhibitors. Structure-activity relationship studies of these derivatives revealed that compounds b40 and b47 are the two most potent BRAF(V600E) inhibitors in this series.
Assuntos
Benzamidas/química , Benzamidas/farmacologia , Proteínas Proto-Oncogênicas B-raf/antagonistas & inibidores , Benzamidas/síntese química , Proliferação de Células/efeitos dos fármacos , Humanos , Sistema de Sinalização das MAP Quinases/efeitos dos fármacos , Modelos Moleculares , Proteínas Proto-Oncogênicas B-raf/química , Relação Estrutura-AtividadeRESUMO
Hydrogen sulfide (H2S) plays a substantial role as a messenger in the physiological and pathological processes of many diseases. Recently, the fluorescence probe of H2S based on organic dye has attracted great attention. However, the emission of many probes is in the UV-vis region (400-600 nm), so it has the disadvantages of shallow tissue penetration and more vulnerable to spontaneous fluorescence interference. Although several H2S probes have been developed that emit more than 650 nm, there is a complex structure difficult to synthesize or unstable in storage. Aimed at simply structural and easily synthesized H2S fluorescent probes with emission wavelength more than 650 nm, a novel near-infrared (NIR) probe (NIR-H2S) here was rationally designed with 4-(2-carboxyphenyl)-7-(diethylamino)-2-(4-hydroxystyryl)chromenylium (NIR-OH) as a fluorescent dye and 2,4-dinitrophenyl moiety as a recognition group. Addition of H2S, the "turn-on" NIR fluorescence response at 736 nm of NIR-H2S was displayed, accompanied by a visual colour change from purple to green when excited at 686 nm. As an easily acquisitive H2S probe, NIR-H2S has been successfully applied to cell imaging for H2S detection with the advantages such as long fluorescence emission, low toxicity, high sensitivity and strong selectivity.
Assuntos
Sulfeto de Hidrogênio , Humanos , Sulfeto de Hidrogênio/química , Corantes Fluorescentes/química , Imagem Óptica , Microscopia de Fluorescência/métodos , Espectrometria de Fluorescência , Células HeLaRESUMO
Detection of selenocysteine (Sec) content in cells by fluorescence probe is of great significance for the identification of human related diseases. To achieve fast and sensitive detection of Sec, two isomers A4 and B4 as turn-on fluorescent probes to detect Sec were designed and synthesized. Both A4 and B4 display fast turn-on response, high selectivity and sensitivity toward Sec, which can be applied for fluorescence imaging of Sec in living cells. Compared with B4, A4 has a larger Stokes shift (125 nm), wider pH range (5-10) and lower detection limit (65.4 nM) due to its ESIPT (excited state intramolecular proton transfer) effect. In view of the detection performance of these two probes, they can be used as effective tools for detecting Sec in biological systems.
Assuntos
Imagem Óptica , Selenocisteína , Corantes Fluorescentes , Células HeLa , Humanos , PrótonsRESUMO
Hypochlorite anion (ClO-) has been recognized as host defense destructing incursive bacteria and pathogens, a signal molecule inducing occurrence of apoptosis and a noxious agent when it is overproduced. It is significant to detect ClO- in mitochondria for getting meaningful physiological and pathological information. Compared with the fluorescence probes of emission wavelength in ultraviolet or visible region, those with near-infrared (NIR) fluorescence signal are advantageous due to the deeper tissue penetrability and less photo-bleaching effect. In this work, a new "off-on" NIR ClO--specific fluorescence probe (Mito-NClO) especially located in mitochondria was designed and synthesized by condensation of diaminomaleonitrile with a new fluorophore (Mito-NCHO). A marked "turn-on" NIR fluorescence signal was observed on account of the oxidation of the imine bond by NaClO. Moreover, in the range from 0 to 20⯵M, this probe had the capability to quantitatively detect ClO- with a detection limit as low as 90.2â¯nM. Additionally, the probe exerted other excellent properties, including larger stokes shift (117â¯nm), better aqueous solubility, high selectivity toward ClO-, rapid response and selective mitochondrial location. Furthermore, the bio-imaging experiments clearly demonstrated that Mito-NClO facilitated the visualization of exogenous and endogenous ClO- in living HeLa cells and zebrafish model. Therefore, we speculate that the probe Mito-NClO can be served as an ideal tool for the monitoring of ClO- in biosystems.
Assuntos
Corantes Fluorescentes/química , Ácido Hipocloroso/análise , Mitocôndrias/química , Animais , Células HeLa , Humanos , Microscopia de Fluorescência , Imagem Óptica , Peixe-ZebraRESUMO
Hydrogen sulfide (H2S) has been regarded as an important gas transmitter playing vital role in cytoprotective processes and redox signaling. It is very meaningful to monitor and analyze it in biosystem for obtaining important physiological and pathological information. Despite numerous fluorescent probes for cellular H2S have been reported in past decades, only a few have capability to detect mitochondrial H2S with near-infrared (NIR) emission. Therefore, a new mitochondria-targeting NIR fluorescent probe (Mito-NSH) for detection of cellular H2S was developed by introducing 2,4-dinitrophenyl ether into a novel dye (Mito-NOH). A large "turn-on" NIR fluorescence response was obtained due to thiolysis of ether to hydroxyl group when Mito-NSH was treated with NaHS. Moreover, Mito-NSH could quantitatively detect H2S at concentration ranging from 0 to 30⯵M with a detection limit of 68.2â¯nM, and it exerts some superior optical properties, such as large stokes shift (107â¯nm), highly selectively mitochondria location, fast response and high selectivity to H2S. More impressively, it was successfully applied to imaging exogenous and endogenously generated H2S in living HeLa cells via confocal fluorescence microscopy.
Assuntos
Corantes Fluorescentes/química , Sulfeto de Hidrogênio/análise , Imageamento Tridimensional , Mitocôndrias/metabolismo , Espectroscopia de Luz Próxima ao Infravermelho/métodos , Morte Celular , Corantes Fluorescentes/síntese química , Células HeLa , Humanos , Sondas Moleculares/síntese química , Sondas Moleculares/química , Espectrometria de FluorescênciaRESUMO
Hydrogen sulfide (H2S) has been considered to be involved in cytoprotective processes and redox signaling. It is very meaningful to track and analyze it in mitochondria. Herein, we report a novel "turn-on" mitochondria-targeting near-infrared fluorescent probe (Mito-NIR-SH) for detection of H2S in living cells, which was designed and synthesized by introducing 2,4-dinitrophenyl as fluorescence quenching group and H2S response moiety into Changsha near-infrared fluorophore (CS-OH). The structure of the fluorophore and the probe were characterized by 1H NMR, 13C NMR and mass spectrometry. Meanwhile, Mito-NIR-SH could quantitatively detect H2S at concentrations ranging from 0 to 30⯵M with a detection limit as low as 89.3â¯nM, showing good chemical stability, fast "turn-on" response, selectively mitochondrial location, as well as high sensitivity and selectivity toward H2S. Based on this, it was successfully applied to imaging exogenous and endogenous H2S in living HeLa cells via confocal fluorescence microscopy.
Assuntos
Corantes Fluorescentes/química , Sulfeto de Hidrogênio/análise , Mitocôndrias/química , Imagem Óptica , Células HeLa , Humanos , Microscopia de FluorescênciaRESUMO
An electrochemical immunofiltration analysis was introduced into microfluidic paper-based analytical devices (µPADs) for the first time, which was based on photolithography and screen-printing technology. The hydrophilic test zones of the aldehyde-functionalized screen-printed electrodes (SPEs) were biofunctionalized with capture antibodies (Ab1). A sensitive immune detection method was developed by using primary signal antibody functionalized gold nanoparticles (GNPs/Ab2) and alkaline phosphatase conjugated secondary antibody (ALP-IgG). Differential pulse voltammetry (DPV) was performed to detect the electrochemical response. The microfluidic paper-based electrochemical immunosensor (µ-PEI) was optimized and characterized for the detection of human chorionic gonadotropin (HCG), a model analyte, in a linear range from 1.0mIUmL-1 to 100.0 IU mL-1 with a detection limit of 0.36mIUmL-1. Additionally, the proposed µ-PEI was used to test HCG in real human serum and obtained satisfactory results. The disposable, efficient, sensitive and low-cost µ-PEI has exhibited great potential for the development of point-of-care testing (POCT) devices that can be applicated in healthcare monitoring.
Assuntos
Anticorpos Imobilizados/química , Técnicas Biossensoriais/instrumentação , Gonadotropina Coriônica/sangue , Técnicas Eletroquímicas/instrumentação , Dispositivos Lab-On-A-Chip , Fosfatase Alcalina/química , Animais , Eletrodos , Desenho de Equipamento , Filtração/instrumentação , Ouro/química , Humanos , Imunoconjugados/química , Técnicas Imunoenzimáticas/instrumentação , Limite de Detecção , Nanopartículas Metálicas/química , Papel , Testes ImediatosRESUMO
In this paper, the preparation of a new class of multi-target-directed ligands (MTDLs) based on a 7-amino-1,4-dihydro-2H-isoquilin-3-one, whose lead (compound I) showed promising properties in acetylcholinesterase (AChE) inhibitory activity [1], is described. The results of in vitro activities and molecular docking demonstrated that the target molecule (compounds 10a-n) with three parts of aromatic moieties and appropriate structural length can interact with aromatic residues in catalytic active site (CAS), peripheral anionic site (PAS) and the channel of AChE. And the introduce of connecting amide bonds, enables the target molecules provide sufficient hydrogen bond donors and acceptors to interact with the catalytic site of BACE-1. Notably, compound 10d exerted excellent AChE inhibition (IC50 = 18.93 ± 1.02 pM, 181-fold more inhibitory effect compared with donepezil), BACE-1 inhibition (97.68 ± 8.01% at 20 µM), and good metal chelating property, which can be chosen as lead compound for further optimization of novel small ligand for the treatment of Alzheimer's disease.
Assuntos
Acetilcolinesterase/metabolismo , Doença de Alzheimer/tratamento farmacológico , Secretases da Proteína Precursora do Amiloide/antagonistas & inibidores , Ácido Aspártico Endopeptidases/antagonistas & inibidores , Desenho de Fármacos , Inibidores Enzimáticos/farmacologia , Isoquinolinas/farmacologia , Doença de Alzheimer/metabolismo , Secretases da Proteína Precursora do Amiloide/metabolismo , Ácido Aspártico Endopeptidases/metabolismo , Relação Dose-Resposta a Droga , Inibidores Enzimáticos/síntese química , Inibidores Enzimáticos/química , Humanos , Isoquinolinas/síntese química , Isoquinolinas/química , Estrutura Molecular , Relação Estrutura-AtividadeRESUMO
An efficient naphthalene-based two-photon fluorescent probe for endogenous HClO has been reported in the present study, which consists of a 6-(2-benzothiazolyl)-2-naphthalenol fluorophore connected with a 4-aminophenol (the fluorescence quenching and response group). This probe exhibits a high selectivity and excellent sensitivity with a detection limit of 7.6nM over other reactive oxygen species and analyte species, and the fluorescence intensity enhanced 103-fold when responsed. Furthermore, it was successfully used for two-photon imaging of endogenous HClO in live cells with high-resolution.
RESUMO
A glucose biosensor was developed via direct immobilization of glucose oxidase (GOD) by self-assembled cysteamine monolayer on Au electrode surface followed by coating chitosan on the surface of electrode. In this work, chitosan film was coated on the surface of GOD as a protection film to ensure the stability and biocompatibility of the constructed glucose biosensor. The different application ranges of sensors were fabricated by immobilizing varied layers of GOD. The modified surface film was characterized by a scanning electron microscope (SEM) and the fabrication process of the biosensor was confirmed through electrochemical impedance spectroscopy (EIS) of ferrocyanide. The performance of cyclic voltammetry (CV) in the absence and presence of 25 mM glucose and ferrocenemethanol showed a diffusion-controlled electrode process and reflected the different maximum currents between the different GOD layers. With the developed glucose biosensor, the detection limits of the two linear responses are 49.96 µM and 316.8 µM with the sensitivities of 8.91 µA mM(-1)cm(-2) and 2.93 µA mM(-1)cm(-2), respectively. In addition, good stability (up to 30 days) of the developed biosensor was observed. The advantages of this new method for sensors construction was convenient and different width ranges of detection can be obtained by modified varied layers of GOD. The sensor with two layers of enzyme displayed two current linear responses of glucose. The present work provided a simplicity and novelty method for producing biosensors, which may help design enzyme reactors and biosensors in the future.
Assuntos
Técnicas Biossensoriais/instrumentação , Quitosana/química , Condutometria/instrumentação , Cisteamina/química , Eletrodos , Glucose Oxidase/química , Glucose/análise , Materiais Revestidos Biocompatíveis/síntese química , Enzimas Imobilizadas/química , Desenho de Equipamento , Análise de Falha de Equipamento , Glucose/química , Ouro/química , Reprodutibilidade dos Testes , Sensibilidade e EspecificidadeRESUMO
A quantitative structure-activity relationship (QSAR) study has been carried out on acetylcholinesterase (AChE) inhibitors with comparative field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSAR). In order to investigate the effect of alignment on modeling and find out the best alignment strategy, three different alignment rules were applied to generate CoMFA and CoMSIA models. Statistical results of the highly significant models (CoMFA q² = 0.748, r² =0.996, predicted r² =0.789; CoMSIA q² =0.755, r² =0.973, predicted r² = 0.706; HQSAR q² = 0.884, r² = 0.973, predicted r² = 0.734) reveal considerable predictive ability. Analysis of the contour maps of CoMFA and CoMSIA models and the atomic contribution maps of HQSAR model may contribute to develop novel and potential AChE inhibitors.
Assuntos
Acetilcolinesterase/metabolismo , Inibidores da Colinesterase/química , Inibidores da Colinesterase/farmacologia , Relação Quantitativa Estrutura-Atividade , Desenho Assistido por Computador , Desenho de Fármacos , Humanos , Modelos MolecularesRESUMO
The adsorption behaviors of three carboxyl hydroxamic acids on diaspore (010) and kaolinite (001) have been studied by density functional theory (DFT) and molecular dynamics (MD) method. The results indicated that carboxyl hydroxamic acids could adsorb on diaspore surface by ionic bonds and hydrogen bonds, and adsorb on kaolinite surface by hydrogen bonds. The models of carboxyl hydroxamic acids adsorbed on diaspore and kaolinite surfaces are proposed.