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1.
Ther Drug Monit ; 46(2): 252-258, 2024 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-38287895

RESUMO

BACKGROUND: Trazodone is prescribed for several clinical conditions. Multiple factors may affect trazodone to reach its therapeutic reference range. The concentration-to-dose (C/D) ratio can be used to facilitate the therapeutic drug monitoring of trazodone. The study aimed to investigate factors on the concentrations and C/D ratio of trazodone. METHODS: This study analyzed the therapeutic drug monitoring electronic case information of inpatients in the First Hospital of Hebei Medical University from October 2021 to July 2023. Factors that could affect the concentrations and C/D ratio of trazodone were analyzed, including body mass index, sex, age, smoking, drinking, drug manufacturers, and concomitant drugs. RESULTS: A total of 255 patients were analyzed. The mean age was 52.44 years, and 142 (55.69%) were women. The mean dose of trazodone was 115.29 mg. The mean concentration of trazodone was 748.28 ng/mL, which was in the therapeutic reference range (700-1000 ng/mL). 50.20% of patients reached the reference range, and some patients (36.86%) had concentrations below the reference range. The mean C/D ratio of trazodone was 6.76 (ng/mL)/(mg/d). A significant positive correlation was found between daily dose and trazodone concentrations (r 2 = 0.2885, P < 0.001). Trazodone concentrations were significantly affected by dosage, sex, smoking, drinking, and concomitant drugs of duloxetine or fluoxetine. After dosage emendation, besides the above factors, it was influenced by age ( P < 0.05, P < 0.01, or P < 0.001). CONCLUSIONS: This study identified factors affecting trazodone concentrations and C/D ratio. The results can help clinicians closely monitor patients on trazodone therapy and maintain concentrations within the reference range.


Assuntos
Trazodona , Humanos , Feminino , Pessoa de Meia-Idade , Masculino , Trazodona/efeitos adversos , Fluoxetina , Cloridrato de Duloxetina , Valores de Referência , Fumar
2.
J Nat Prod ; 86(11): 2468-2473, 2023 11 24.
Artigo em Inglês | MEDLINE | ID: mdl-37939268

RESUMO

Three unusual sesterterpenoids featuring unprecedented rearranged colquhounane (C25) and tetranorcolquhounane (C21) frameworks, colquhounoids E (1) and F (3) and norcolquhounoid F (2), were isolated from a Lamiaceae medicinal plant Colquhounia coccinea var. mollis. Their structures were elucidated by spectroscopic analysis and quantum chemical calculations. A biomimetic inspired regioselective cyclopropane cleavage was achieved under acidic conditions. The immunosuppressive activities of these new sesterterpenoids were also evaluated.


Assuntos
Lamiaceae , Plantas Medicinais , Análise Espectral , Lamiaceae/química , Estrutura Molecular
3.
Pharm Biol ; 60(1): 185-194, 2022 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-35001796

RESUMO

CONTEXT: Atorvastatin (ATV) and QiShenYiQi pills (QSYQ), a Chinese patent medicine, are often co-prescribed to Chinese cardiovascular patients. The effects of QSYQ on the pharmacokinetics of ATV have not been studied. OBJECTIVE: We investigated the influence of QSYQ on the pharmacokinetics of ATV and its metabolites upon oral or intravenous administration of ATV to rats. MATERIALS AND METHODS: Sprague-Dawley rats (n = 5/group) were pre-treated with oral QSYQ (675 mg/kg) or vehicle control for 7 days and then orally administrated ATV (10 mg/kg) or intravenously administrated ATV (2 mg/kg). Serum concentrations of ATV and metabolites were determined by ultra-high performance liquid chromatography tandem mass spectrometry. Expression of metabolic enzymes and transporters in jejunum and ileum were measured by quantitative real-time PCR and Western blot. RESULTS: QSYQ resulted in an increase of AUC0-12 h of ATV from 226.67 ± 42.11 to 408.70 ± 161.75 ng/mL/h and of Cmax of ATV from 101.46 ± 26.18 to 198.00 ± 51.69 ng/mL and in an increased of para-hydroxy atorvastatin from 9.07 ± 6.20 to 23.10 ± 8.70 ng/mL in rats administered ATV orally. No change was observed in rats treated intravenously. The expression of multidrug resistance-associated protein 2 mRNA and protein decreased in ileum, and the mRNA of P-glycoprotein decreased in jejunum, though no change in protein expression was found. DISCUSSION AND CONCLUSIONS: QSYQ increased bioavailability of ATV administered orally through inhibiting the expression of Mrp2 in ileum. Clinicians should pay close attention to potential drug-drug interactions between ATV and QSYQ.


Assuntos
Transportadores de Cassetes de Ligação de ATP/genética , Atorvastatina/farmacocinética , Medicamentos de Ervas Chinesas/farmacologia , Interações Ervas-Drogas , Animais , Área Sob a Curva , Disponibilidade Biológica , Cromatografia Líquida de Alta Pressão , Inibidores de Hidroximetilglutaril-CoA Redutases/farmacocinética , Íleo/metabolismo , Masculino , Ratos , Ratos Sprague-Dawley , Espectrometria de Massas em Tandem
4.
J Org Chem ; 86(16): 11169-11176, 2021 08 20.
Artigo em Inglês | MEDLINE | ID: mdl-33826334

RESUMO

A pair of new C-14 epimeric sesterterpenoids, colquhounoid D (1) and 14-epi-colquhounoid D (2), and five degradation products featuring new C20 and C21 frameworks, norcolquhounoids A-E (3-7), were isolated from Colquhounia coccinea var. mollis. Their structures were elucidated by comprehensive spectroscopic analysis and single-crystal X-ray diffraction. Degradation of the C25 skeleton to the C21 skeleton was also achieved using aqueous NaIO4 and RuCl3. Compounds 1 and 2 showed significant immunosuppressive activity on the cytokine IFN-γ secretion of mouse splenocytes induced by anti-CD3/CD4 monoclonal antibodies, with IC50 of 8.38 and 5.79 µM, respectively, and compounds 5 and 6 were moderately active.


Assuntos
Estrutura Molecular , Animais , Cristalografia por Raios X , Camundongos , Análise Espectral
5.
Theor Appl Genet ; 133(5): 1491-1502, 2020 May.
Artigo em Inglês | MEDLINE | ID: mdl-31811314

RESUMO

KEY MESSAGE: We propose a new model to improve maize breeding that incorporates doubled haploid production, genomic selection, and genome optimization. Breeding 4.0 has been considered the next era of plant breeding. It is clear that the Breeding 4.0 era for maize will feature the integration of multi-disciplinary technologies including genomics and phenomics, gene editing and synthetic biology, and Big Data and artificial intelligence. The breeding approach of passively selecting ideal genotypes from designated genetic pools must soon evolve to virtual design of optimized genomes by pyramiding superior alleles using computational simulation. An optimized genome expressing optimal phenotypes, which may never actually be created, can function as a blueprint for breeding programs to use minimal materials and hybridizations to achieve maximum genetic gain. We propose a new breeding pipeline, "genomic design breeding," that incorporates doubled haploid production, genomic selection, and genome optimization and is facilitated by different scales of trait predictions and decision-making models. Successful implementation of the proposed model will facilitate the evolution of maize breeding from "art" to "science" and eventually to "intelligence," in the Breeding 4.0 era.


Assuntos
Edição de Genes , Regulação da Expressão Gênica de Plantas , Genoma de Planta , Melhoramento Vegetal/métodos , Seleção Genética , Zea mays/genética , Fenótipo , Zea mays/crescimento & desenvolvimento
6.
Biol Chem ; 398(7): 785-792, 2017 06 27.
Artigo em Inglês | MEDLINE | ID: mdl-28002023

RESUMO

Valproic acid (VPA) has been suggested to be a histone deacetylase inhibitor (HDACI). Our present study revealed that VPA at 1 mm, which had no effect on cell proliferation, can significantly increase the sensitivity of non-small cell lung cancer (NSCLC) cells to cisplatin (DDP). VPA treatment markedly decreased the mRNA and protein levels of ABCA1, while had no significant effect on ABCA3, ABCA7 or ABCB10. Luciferase reporter assays showed that VPA can decrease the ABCA1 promoter activity in both A549 and H358 cells. VPA treatment also decreased the phosphorylation of SP1, which can bind to -100 and -166 bp in the promoter of ABCA1. While the phosphorylation of c-Fos and c-Jun were not changed in VPA treated NSCLC cells. Over expression of HDAC2 attenuated VPA induced down regulation of ABCA1 mRNA expression and promoter activities. Over expression of HDAC2 also attenuated VPA induced DDP sensitivity of NSCLC cells. These data revealed that VPA can increase the DDP sensitivity of NSCLC cells via down regulation of ABCA1 through HDAC2/SP1 signals. It suggested that combination of VPA and anticancer drugs such as DDP might be great helpful for treatment of NSCLC patients.


Assuntos
Transportador 1 de Cassete de Ligação de ATP/genética , Carcinoma Pulmonar de Células não Pequenas/patologia , Cisplatino/farmacologia , Regulação para Baixo/efeitos dos fármacos , Histona Desacetilase 2/metabolismo , Neoplasias Pulmonares/patologia , Ácido Valproico/farmacologia , Antineoplásicos/farmacologia , Apoptose/efeitos dos fármacos , Linhagem Celular Tumoral , Sinergismo Farmacológico , Histona Desacetilase 2/genética , Humanos , Fator de Transcrição Sp1/metabolismo , Transcrição Gênica/efeitos dos fármacos
7.
Zhonghua Nan Ke Xue ; 23(8): 708-712, 2017 Aug.
Artigo em Zh | MEDLINE | ID: mdl-29726645

RESUMO

OBJECTIVE: To determine the feasibility and short-term effect of single scrotal-incision orchidopexy (SSIO) without ligation of the processus vaginalis (PV) in the treatment of palpable undescended testis (PUDT). METHODS: This retrospective study included 109 cases of PUDT (125 sides) and 15 cases of impalpable undescended testis (IUDT). The former underwent SSIO without PV ligation (group A, n = 53) or standard inguinal orchidopexy with PV ligation (group B, n = 56) while the latter received laparoscopic exploration (group C). We analyzed the success rate of SSIO in the management of PUDT, postoperative complications, and incidence rates of hernia and hydrocele, and compared the relevant parameters between groups A and B. RESULTS: The median age of the PUDT patients was 1.4 (0.6-11.0) years. Group A included 24 cases of left PUDT (2 with hydrocele), 20 cases of right PUDT (1 with hydrocele), and 9 cases of bilateral PUDT, the success rate of which was 95.1%. Group B consisted of 27 cases of left PUDT, 22 cases of right PUDT (3 with hernias), and 7 cases of bilateral PUDT. The rate of PV patency in the PUDT patients was 80.8% (101/125). Laparoscopic exploration of the 15 IUDT patients revealed 2 cases of congenital testis absence, 6 cases of testis dysplasia, all treated by surgical removal, 3 cases of staying around the inner ring, descended by inguinal orchidopexy, and the other 4 treated by laparoscopic surgery. The incisions healed well in all cases, with no testicular atrophy, inguinal hernia or hydrocele. CONCLUSIONS: Single scrotal-incision orchidopexy without PV ligation is a safe and feasible procedure for the treatment of palpable undescended testis, which avoids the risk of inguinal hernia or hydrocele.


Assuntos
Criptorquidismo/cirurgia , Orquidopexia/métodos , Escroto/cirurgia , Ferida Cirúrgica , Criança , Pré-Escolar , Estudos de Viabilidade , Disgenesia Gonadal 46 XY/diagnóstico , Hérnia Inguinal , Humanos , Lactente , Laparoscopia/estatística & dados numéricos , Ligadura/estatística & dados numéricos , Masculino , Orquidopexia/efeitos adversos , Complicações Pós-Operatórias/etiologia , Estudos Retrospectivos , Doenças Testiculares/diagnóstico , Hidrocele Testicular , Testículo/anormalidades
8.
Zhonghua Nan Ke Xue ; 22(11): 984-990, 2016 Nov.
Artigo em Zh | MEDLINE | ID: mdl-29281205

RESUMO

OBJECTIVE: To assess the feasibility of the ladder step strategy in surgical repair of congenital concealed penis in children. METHODS: This study included 52 children with congenital concealed penis treated in the past two years by surgical repair using the ladder step strategy, which consists of five main steps: cutting the narrow ring of the foreskin, degloving the penile skin, fixing the penile skin at the base, covering the penile shaft, and reshaping the prepuce. The perioperative data of the patients were prospectively collected and statistically described. RESULTS: Of the 52 patients, 20 needed remodeling of the frenulum and 27 received longitudinal incision in the penoscrotal junction to expose and deglove the penile shaft. The advanced scrotal flap technique was applied in 8 children to cover the penile shaft without tension, the pedicled foreskin flap technique employed in 11 to repair the penile skin defect, and excision of the webbed skin of the ventral penis performed in another 44 to remodel the penoscrotal angle. The operation time, blood loss, and postoperative hospital stay were 40-100 minutes, 5-30 ml, and 3-6 days, respectively. Wound bleeding and infection occurred in 1 and 5 cases, respectively. Follow-up examinations at 3 and 6 months after surgery showed that all the children had a satisfactory penile appearance except for some minor complications (2 cases of penile retraction, 2 cases of redundant ventral skin, and 1 case of iatrogenic penile curvature). CONCLUSIONS: The ladder step strategy for surgical repair of congenital concealed penis in children is a simple procedure with minor injury and satisfactory appearance of the penis.


Assuntos
Doenças dos Genitais Masculinos/cirurgia , Pênis/cirurgia , Procedimentos Cirúrgicos Urológicos Masculinos , Criança , Prepúcio do Pênis , Humanos , Tempo de Internação , Masculino , Duração da Cirurgia , Retalhos Cirúrgicos , Ferida Cirúrgica
9.
J Pediatr Urol ; 20(4): 759-761, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-38565485

RESUMO

Ureteropelvic junction obstruction (UPJO) can be treated by various pyeloplasty techniques. We present a hybrid technique incorporating elements of laparoendoscopic single-site surgery and open pyeloplasty through a single umbilical incision. As a result, seven infants with UPJO underwent the hybrid pyeloplasty smoothly. The mean operative time was 131.9 min. At a follow-up of 11.8-50.0 months, all infants showed significant improvement and no symptoms except for one febrile urinary tract infection. The cosmetic results were very satisfactory without obvious visible scars. Therefore, the hybrid pyeloplasty appears to be a simple and effective minimally invasive surgery for treating infant UPJO.


Assuntos
Pelve Renal , Laparoscopia , Umbigo , Obstrução Ureteral , Procedimentos Cirúrgicos Urológicos , Humanos , Obstrução Ureteral/cirurgia , Pelve Renal/cirurgia , Lactente , Umbigo/cirurgia , Masculino , Procedimentos Cirúrgicos Urológicos/métodos , Feminino , Laparoscopia/métodos , Seguimentos , Resultado do Tratamento
10.
J Pediatr Urol ; 2024 Jul 15.
Artigo em Inglês | MEDLINE | ID: mdl-39054235

RESUMO

Laparoscopic ureteral reimplantation has gained increasing popularity in treating pediatric primary vesicoureteral reflux (VUR) and obstructive megaureter (OM). However, it is technically challenging with a relatively low success rate compared to open surgery. Here we designed a hybrid technique which incorporates laparoscopic surgery and pneumovesical ureteral reimplantation. From 2023 February to 2024 February, five boys and four girls underwent the hybrid reimplantation smoothly. There were seven children with VUR and two with OM. Patient age ranged from eight months to ten years. The mean time was 201.5 min (range 155-240 min) for unilateral operation and 260 min for bilateral operation. Follow-up ranged from 6.4 to 18.7 months. All patients remained asymptomatic, with voiding cystourethrogram showing cure or urinary ultrasonography showing significant improvement. In conclusion, the hybrid laparoscopic ureteral reimplantation appeared to be a simple and effective minimally invasive surgery for treating primary VUR and OM in children.

11.
Front Pharmacol ; 15: 1289673, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38510645

RESUMO

Background: Sertraline is a commonly employed antidepressant in clinical practice. In order to control the plasma concentration of sertraline within the therapeutic window to achieve the best effect and avoid adverse reactions, a personalized model to predict sertraline concentration is necessary. Aims: This study aimed to establish a personalized medication model for patients with depression receiving sertraline based on machine learning to provide a reference for clinicians to formulate drug regimens. Methods: A total of 415 patients with 496 samples of sertraline concentration from December 2019 to July 2022 at the First Hospital of Hebei Medical University were collected as the dataset. Nine different algorithms, namely, XGBoost, LightGBM, CatBoost, random forest, GBDT, SVM, lasso regression, ANN, and TabNet, were used for modeling to compare the model abilities to predict sertraline concentration. Results: XGBoost was chosen to establish the personalized medication model with the best performance (R 2 = 0.63). Five important variables, namely, sertraline dose, alanine transaminase, aspartate transaminase, uric acid, and sex, were shown to be correlated with sertraline concentration. The model prediction accuracy of sertraline concentration in the therapeutic window was 62.5%. Conclusion: In conclusion, the personalized medication model of sertraline for patients with depression based on XGBoost had good predictive ability, which provides guidance for clinicians in proposing an optimal medication regimen.

12.
Anal Chim Acta ; 1287: 342083, 2024 Jan 25.
Artigo em Inglês | MEDLINE | ID: mdl-38182378

RESUMO

Wearable biomimetic electronics have aroused tremendous attention due to their capability to continuously detect and deliver real-time dynamic physiological signals pertaining to the wearer's environment. However, upon close contact with the human skins, a wearable sensor undergoes mechanical strain which inevitably degrades the electrical performance. To address this issue, we demonstrate a universal design approach for stretchable and multiplexed biosensors that can yield unaltered ion sensing performance under variable mechanical tensile strains, which is achieved by introducing a PMMA molecular layer between stretchable substrate and ion sensors. Such design demonstrates reliable multiplexed ion sensing capability and provides high sensitivity (>50 mV/decade), reliable selectivity, as well as wide working range (0.1-100 mM) for sodium, ammonium, potassium and calcium ions in complex sweat biomarkers. Via this introduced PMMA molecular layer, our sensor even exhibits 95 % electrical performance maintained up to 30 % tensile strain, whereas the mechanical tensile property is far superior to original sensor performance. Besides, the sensors were also utilized for real-time monitoring of ions in sweat to validate its biomedical electronics applications. This sensing platform can be easily extended to other biomimetic sensors to enable stable signal acquisition for biomedical electronics.


Assuntos
Biomimética , Polimetil Metacrilato , Humanos , Eletricidade , Íons , Potássio
13.
Chem Commun (Camb) ; 60(76): 10512-10515, 2024 Sep 20.
Artigo em Inglês | MEDLINE | ID: mdl-39225283

RESUMO

A novel selenium dioxide promoted selenylation/cyclization of leucosceptrane sesterterpenoids was reported. Two types of leucosceptrane derivatives with different valence states of selenium atoms (Se2+ and Se4+) were obtained. The mechanisms of these two processes were proposed, and the selenium-containing derivates may serve as intermediates of Riley oxidation that could be trapped with appropriate substrates. Immunosuppressive activity screening revealed that 10 and 11 had obvious inhibitory effects on IFN-γ production, with IC50 values of 5.29 and 17.60 µM, respectively, which were more active than their precursor leucosceptroid A.


Assuntos
Óxidos de Selênio , Sesterterpenos , Ciclização , Óxidos de Selênio/química , Sesterterpenos/química , Sesterterpenos/farmacologia , Interferon gama/metabolismo , Imunossupressores/química , Imunossupressores/farmacologia , Estrutura Molecular , Animais , Camundongos , Selênio/química , Selênio/farmacologia
14.
Expert Rev Clin Pharmacol ; 17(2): 177-187, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38197873

RESUMO

BACKGROUND: Variability exists in sertraline pharmacokinetic parameters in individuals, especially obvious in adolescents. We aimed to establish an individualized dosing model of sertraline for adolescents with depression based on artificial intelligence (AI) techniques. METHODS: Data were collected from 258 adolescent patients treated at the First Hospital of Hebei Medical University between December 2019 to July 2022. Nine different algorithms were used for modeling to compare the prediction abilities on sertraline daily dose, including XGBoost, LGBM, CatBoost, GBDT, SVM, ANN, TabNet, KNN, and DT. Performance of four dose subgroups (50 mg, 100 mg, 150 mg, and 200 mg) were analyzed. RESULTS: CatBoost was chosen to establish the individualized medication model with the best performance. Six important variables were found to be correlated with sertraline dose, including plasma concentration, PLT, MPV, GL, A/G, and LDH. The ROC curve and confusion matrix exhibited the good prediction performance of CatBoost model in four dose subgroups (the AUC of 50 mg, 100 mg, 150 mg, and 200 mg were 0.93, 0.81, 0.93, and 0.93, respectively). CONCLUSION: The AI-based dose prediction model of sertraline in adolescents with depression had a good prediction ability, which provides guidance for clinicians to propose the optimal medication regimen.


Assuntos
Inteligência Artificial , Sertralina , Humanos , Adolescente , Sertralina/efeitos adversos , Algoritmos
15.
Plant Commun ; 4(3): 100548, 2023 05 08.
Artigo em Inglês | MEDLINE | ID: mdl-36635964

RESUMO

Phenotypic plasticity, the ability of an individual to alter its phenotype in response to changes in the environment, has been proposed as a target for breeding crop varieties with high environmental fitness. Here, we used phenotypic and genotypic data from multiple maize (Zea mays L.) populations to mathematically model phenotypic plasticity in response to the environment (PPRE) in inbred and hybrid lines. PPRE can be simply described by a linear model in which the two main parameters, intercept a and slope b, reflect two classes of genes responsive to endogenous (class A) and exogenous (class B) signals that coordinate plant development. Together, class A and class B genes contribute to the phenotypic plasticity of an individual in response to the environment. We also made connections between phenotypic plasticity and hybrid performance or general combining ability (GCA) of yield using 30 F1 hybrid populations generated by crossing the same maternal line with 30 paternal lines from different maize heterotic groups. We show that the parameters a and b from two given parental lines must be concordant to reach an ideal GCA of F1 yield. We hypothesize that coordinated regulation of the two classes of genes in the F1 hybrid genome is the basis for high GCA. Based on this theory, we built a series of predictive models to evaluate GCA in silico between parental lines of different heterotic groups.


Assuntos
Adaptação Fisiológica , Modelos Biológicos , Melhoramento Vegetal , Zea mays , Zea mays/genética , Hibridização Genética/genética , Adaptação Fisiológica/genética , Meio Ambiente
16.
Front Plant Sci ; 14: 1131493, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36950355

RESUMO

Genomic selection (GS), a strategy to use genotypes to predict phenotypes via statistical or machine learning models, has become a routine practice in plant breeding programs. GS can speed up the genetic gain by reducing phenotyping costs and/or shortening the breeding cycles. GS analysis is complicated involving data clean up and formatting, training and test population analysis, model selection and evaluation, and parameter optimization. In addition, GS analysis also requires some programming skills and knowledge of statistical modeling. Thus, we need a more practical GS tools for breeders. To alleviate this difficulty, we developed the web-based platform IP4GS (https://ngdc.cncb.ac.cn/ip4gs/), which offers a user-friendly interface to perform GS analysis simply through point-and-click actions. IP4GS currently includes seven commonly used models, eleven evaluation metrics, and visualization modules, offering great convenience for plant breeders with limited bioinformatics knowledge to apply GS analysis.

17.
Huan Jing Ke Xue ; 44(12): 6811-6822, 2023 Dec 08.
Artigo em Zh | MEDLINE | ID: mdl-38098406

RESUMO

NaHCO3-activated buckwheat biochar was studied, and an optimal biochar of 0.25N-BC [m(NaHCO3):m(buckwheat bark)=0.25:1]was selected. SEM, BET, XRD, Raman, FTIR, and XPS methods were applied to analyze the effects of NaHCO3 on the physicochemical properties of buckwheat biochar. The adsorption properties and mechanism of NaHCO3-activated buckwheat biochar for iopamidol(IPM), a nonionic iodol X-ray contrast agent, were also investigated. The results showed that compared with buckwheat skin biochar(BC), NaHCO3-activated biochar had higher structural defects(surface area and pore volume increased, respectively, from 480.40 m2·g-1 and 0.29 cm3·g-1 to 572.83 m2·g-1 and 0.40 cm3·g-1, with ID/IG being 1.22 times that of BC), the carbon and oxygen functional groups on the BC surface changed significantly, and the polarity increased [(N+O)/C from 0.15 to 0.24]. The maximum adsorption capacity of 0.25N-BC for IPM was 74.94 mg·g-1, which was 9.51 times that of BC(7.88 mg·g-1). The pseudo-second-order adsorption kinetics and Langmuir and Freundlich isotherm models could well fit the adsorption of 0.25N-BC for IPM. The adsorption processes were mainly chemical, monolayer, and heterogeneous multilayer adsorption. Pore filling, hydrogen bonding, π-π, and n-π interactions were the main mechanisms of 0.25N-BC adsorption for IPM. Comparing the activated buckwheat biochar by different bases [KOH, Na2CO3, NaHCO3, KHCO3, and Ca(HCO3)2], 0.25N-BC exhibited high adsorption capability and short equilibrium time and could effectively remove the IPM residue in the actual water(secondary sedimentation tank effluent and lake). The removal rate of IPM remained at 74.91% after three adsorption-desorption cycles. The results showed that NaHCO3-activated buckwheat biochar was a green, effective, and sustainable adsorbent for the removal of iodine-containing organic matter.


Assuntos
Fagopyrum , Poluentes Químicos da Água , Iopamidol , Adsorção , Poluentes Químicos da Água/análise , Carvão Vegetal/química , Cinética
18.
Front Plant Sci ; 14: 1207139, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37600179

RESUMO

Genotype-to-phenotype (G2P) prediction has become a mainstream paradigm to facilitate genomic selection (GS)-assisted breeding in the seed industry. Many methods have been introduced for building GS models, but their prediction precision may vary depending on species and specific traits. Therefore, evaluation of multiple models and selection of the appropriate one is crucial to effective GS analysis. Here, we present the G2P container developed for the Singularity platform, which not only contains a library of 16 state-of-the-art GS models and 13 evaluation metrics. G2P works as an integrative environment offering comprehensive, unbiased evaluation analyses of the 16 GS models, which may be run in parallel on high-performance computing clusters. Based on the evaluation outcome, G2P performs auto-ensemble algorithms that not only can automatically select the most precise models but also can integrate prediction results from multiple models. This functionality should further improve the precision of G2P prediction. Another noteworthy function is the refinement design of the training set, in which G2P optimizes the training set based on the genetic diversity analysis of a studied population. Although the training samples in the optimized set are fewer than in the original set, the prediction precision is almost equivalent to that obtained when using the whole set. This functionality is quite useful in practice, as it reduces the cost of phenotyping when constructing training population. The G2P container and source codes are freely accessible at https://g2p-env.github.io/.

19.
J Phys Condens Matter ; 34(42)2022 Aug 17.
Artigo em Inglês | MEDLINE | ID: mdl-35931061

RESUMO

The melting thermodynamic characteristics of 2- to 20-layered onion-like fullerenes (OLFn) (C60@C240to C60@···@C6000···@C24000) are comprehensively explored using first-principles-based ReaxFF atomistic simulations and random forest machine learning (RF ML). It is revealed that OLFnshows lower thermal stability than the counterparts of single-walled fullerenes (SWFn). The melting point of SWFnincreases monotonically with increasing size, whereas for OLFn, an unusual size-dependent melting point is observed; OLFnwith intermediate size shows the highest melting point. For small OLFn, the melting occurs from the inner to the outer, whereas for large OLFn, it nucleates from the inner to the outer and to intermediate fullerenes. The melting and erosion behaviors of both SWFnand OLFnare mainly characterized by the nucleation of non-hexagons, nanovoids, carbon chains and emission of C2. RF ML model is developed to predict the melting points of both SWFnand OLFn. Moreover, the analysis of the feature importance reveals that the Stone-Wales transformation is a critical pathway in the melting of SWFnand OLFn. This study provides new insights and perspectives into the thermodynamics and pyrolysis chemistry of fullerenic carbons, and also may shed some lights onto the understanding of thermally-induced erosion of carbon-based resources and spacecraft materials.

20.
J Food Biochem ; 46(5): e14068, 2022 05.
Artigo em Inglês | MEDLINE | ID: mdl-35128682

RESUMO

Neurodegenerative diseases (NDDs) are chronic neurological disorders associated with cognitive or motor dysfunction. As a common spice, Zingiber officinale Roscoe has been used as a medicine to treat a variety of NDDs. However, at the molecular level, the mechanisms of Z. officinale in treating of NDDs have not been deeply investigated. In this study, network pharmacology method, molecular docking, Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were used to predict the mechanisms of Z. officinale in the treatment of NDDs. After a series of biological information analyses, five core targets were obtained, including heme oxygenase 1 (HMOX1), acetylcholinesterase (AChE), nitric oxide synthase (NOS), catechol-O-methyl-transferase (COMT), and metabotropic glutamate receptor 5 (mGluR5). Compounds 75, 68, 46, 67, 69, 49, 66, 50, 34, and 64 were identified as the main components of Z. officinale in the treatment of NDDs. The crucial pathways mainly include neuroactive ligand-receptor signaling pathways, cyclic adenosine monophosphate signaling pathways, dopamine synaptic signaling pathways, and so on. Besides, in vitro experiments by AChE inhibitory activities assay and neuroprotective activities against H2 O2 -induced injury in human neuroblastoma SH-SY5Y cells validated the reliability of the results of network analysis. PRACTICAL APPLICATIONS: Zingiber officinale Roscoe is widely used as a traditional spice and herbal medicine. It contains a number of active ingredients, which have shown activities on anti-neurodegenerative diseases (NDDs). In this paper, the potential mechanism of Z. officinale in the treatment of NDDs is explored through network pharmacology, and it was verified by in vitro experiments. The mechanism was not only clarified at the system level but also proved to be effective at the biological level. The results can be used as a reference for Z. officinale in the treating of NDDs.


Assuntos
Doenças Neurodegenerativas , Zingiber officinale , Acetilcolinesterase , Humanos , Simulação de Acoplamento Molecular , Farmacologia em Rede , Doenças Neurodegenerativas/tratamento farmacológico , Reprodutibilidade dos Testes
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