Table_1_Efficacy and Safety of Empagliflozin on Nonalcoholic Fatty Liver Disease: A Systematic Review and Meta-Analysis.docx

ObjectiveClinical trials have recently shown a connection between nonalcoholic fatty liver disease (NAFLD) and empagliflozin. This paper aimed at comprehensively assessing the effectiveness and security of empagliflozin in NAFLD patients.MethodsPubMed, Embase, Web of Science, Cochrane Library, CNKI, CBM, Wan-Fang digital database, VIP, and WHO ICTRP were searched for randomized controlled trials (RCTs) on the role of empagliflozin in NAFLD from inception to November 2, 2021. For continuous dating, we used values of mean differences (MD) to present.ResultsA total of four articles involving 244 NAFLD patients were included. Compared with the control group, empagliflozin could significantly reduce the body mass index (BMI) (MD: −0.98 [95% CI: −1.87, −0.10], p = 0.03), liver stiffness measurement (LSM) (MD: 0.49 [95% CI: −0.93, −0.06], p = 0.03), aspartate aminotransferase (AST) (MD: −3.10 [95% CI: −6.18, −0.02], p = 0.05), homeostasis model assessment of insulin resistance (HOMA-IR) (MD: −0.45 [95% CI: −0.90, 0.00], p = 0.05) of the treatment group.ConclusionsEmpagliflozin can improve body composition, insulin resistance, and liver fibrosis and decrease the hepatic enzymes in patients with NAFLD. Empagliflozin emerges as a new option for treating patients with NAFLD. However, further research shall determine the efficacy and safety of empagliflozin in NAFLD.</p

Table_2_Efficacy and Safety of Empagliflozin on Nonalcoholic Fatty Liver Disease: A Systematic Review and Meta-Analysis.xlsx

ObjectiveClinical trials have recently shown a connection between nonalcoholic fatty liver disease (NAFLD) and empagliflozin. This paper aimed at comprehensively assessing the effectiveness and security of empagliflozin in NAFLD patients.MethodsPubMed, Embase, Web of Science, Cochrane Library, CNKI, CBM, Wan-Fang digital database, VIP, and WHO ICTRP were searched for randomized controlled trials (RCTs) on the role of empagliflozin in NAFLD from inception to November 2, 2021. For continuous dating, we used values of mean differences (MD) to present.ResultsA total of four articles involving 244 NAFLD patients were included. Compared with the control group, empagliflozin could significantly reduce the body mass index (BMI) (MD: −0.98 [95% CI: −1.87, −0.10], p = 0.03), liver stiffness measurement (LSM) (MD: 0.49 [95% CI: −0.93, −0.06], p = 0.03), aspartate aminotransferase (AST) (MD: −3.10 [95% CI: −6.18, −0.02], p = 0.05), homeostasis model assessment of insulin resistance (HOMA-IR) (MD: −0.45 [95% CI: −0.90, 0.00], p = 0.05) of the treatment group.ConclusionsEmpagliflozin can improve body composition, insulin resistance, and liver fibrosis and decrease the hepatic enzymes in patients with NAFLD. Empagliflozin emerges as a new option for treating patients with NAFLD. However, further research shall determine the efficacy and safety of empagliflozin in NAFLD.</p

Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

Electronic Structure of Liquid Alkanes: A Representative Case of Liquid Hexanes and Cyclohexane Studied Using Polarization-Dependent Two-Photon Absorption Spectroscopy

Two-photon absorption (2PA) spectra of liquid cyclohexane and hexanes are reported for the energy range 6.4–8.5 eV (177–145 nm), providing detailed information about their electronic structures in bulk liquid. Using a broadband pump–probe fashion, we measured the continuous 2PA spectra by simultaneous absorption of a 266 nm (4.6 eV) pump photon and one UV–vis probe photon from the white-light continuum (1.8–3.9 eV). Theoretical one-photon absorption (1PA) and 2PA cross sections of isolated gas phase molecules are computed by the equation of motion coupled-cluster method with single and double substitutions (EOM-CCSD) to substantiate the assignment of the experimental spectra, and the natural transition orbital (NTO) analysis provides visualization of the participating orbitals in a transition. Our analysis suggests that upon solvation transitions at the lowest excitation energy involving promotion of electron to the 3s Rydberg orbitals are blue-shifted (∼0.55 eV for cyclohexane and ∼0.18 eV for hexanes) to a greater extent as compared to those involving other Rydberg orbitals, which is similar to the behavior observed for water and alcohols. All other transitions experience negligible (cyclohexane) or minor red-shift by ∼0.15-0.2 eV (hexane) upon solvation. In both alkanes, the spectra are entirely dominated by Rydberg transitions: the most intense bands in 1PA and 2PA spectra are due to the excitation of electrons to the Rydberg “p” and “d” type orbitals, respectively, although one transition terminating in the 3s Rydberg has significant 2PA strength. This work demonstrates that the gas phase electronic transition properties in alkanes are not significantly altered upon solvation. In addition, electronic structure calculations using an isolated-molecule framework appear to provide a reasonable starting point for a semiquantitative picture for spectral assignment and also to analyze the solvatochromic shifts for liquid phase absorption spectra

Electronic Structure of Liquid Methanol and Ethanol from Polarization-Dependent Two-Photon Absorption Spectroscopy

Two-photon absorption (2PA) spectra of liquid methanol and ethanol are reported for the energy range 7–10 eV from the first electronic excitation to close to the liquid-phase ionization potential. The spectra give detailed information on the electronic structures of these alcohols in the bulk liquid. The focus of this Article is to examine the electronic structure change compared with water on substitution of a hydrogen by an alkyl group. Continuous 2PA spectra are recorded in the broadband pump–probe fashion, with a fixed pump pulse in the UV region and a white-light continuum as a probe. Pump pulses of two different energies, 4.6 and 6.2 eV, are used to cover the spectral range up to 10 eV. In addition, theoretical 2PA cross sections for both molecules isolated in the gas phase are computed by the equation-of-motion coupled-cluster method with single and double substitutions (EOM-CCSD). These computational results are used to assign both the experimental 2PA and literature one-photon linear absorption spectra. The most intense spectral features are due to transitions to the Rydberg states, and the 2PA spectra are dominated by the totally symmetric 3pz ← 2pz transition in both alcohols. The experimental 2PA spectra are compared with the simulated 2PA spectra based on ab initio calculations that reveal a general blue shift of the excited transitions upon solvation. The effective 2PA thresholds in methanol and ethanol decrease to 6.9 eV compared with 7.8 eV for water. The analysis of the 2PA polarization ratio leads us to conclude that the excited states of ethanol deviate more markedly from water in the lower energy region compared with methanol. The polarization dependence of the 2PA spectra reveal the symmetries of the excited states within the measured energy range. Natural transition orbital calculations are performed to visualize the nature of the transitions and the orbitals participating during electronic excitation

Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

Correction to “Fullerene Nanorings as Nitric Oxide Radical Scavengers for Ultraviolet-Induced Cellular Injury”

Correction to “Fullerene Nanorings as Nitric Oxide Radical Scavengers for Ultraviolet-Induced Cellular Injury

Fullerene Nanorings as Nitric Oxide Radical Scavengers for Ultraviolet-Induced Cellular Injury

Nitric oxide radical (NO•) induced by UV irradiation would exacerbate cellular damage and apoptosis. Though fullerenes are known as excellent radical scavengers, severe aggregation and poor bioavailability often decrease their antioxidant capability in real bioapplications. Herein, a simple but effective method is introduced for the synthesis of a novel hollow fullerene nanostructure (fullerene nanoring, FNR). C60 aggregations produced in m-xylene/isopropyl alcohol (IPA) binary solvents by liquid–liquid interface precipitation strategy are chemically etched by the addition of ethylenediamine (EDA), while aminofullerenes subsequently nucleate at the interface of short-lived EDA-IPA droplets. Careful control of the nucleation kinetics via fine-tuning of the xylene/IPA ratio proved critical for the successful formation of ring-shaped FNR. Such hydrophilic and low-cytotoxic nanostructures possess surprisingly outstanding scavenging performance toward NO• (IC50 = 80 μg/mL). Prominent cytoprotection of FNR against UV-induced DNA oxidation and cellular injury is further confirmed by laser confocal microscopy and flow cytometry. Our results may benefit the upgradation of nanocarbon materials for bioapplications

Image_4_Comprehensive Molecular Analyses of a Six-Gene Signature for Predicting Late Recurrence of Hepatocellular Carcinoma.tif

A larger number of patients with stages I–III hepatocellular carcinoma (HCC) experience late recurrence (LR) after surgery. We sought to develop a novel tool to stratify patients with different LR risk for tailoring decision-making for postoperative recurrence surveillance and therapy modalities. We retrospectively enrolled two independent public cohorts and 103 HCC tissues. Using LASSO logical analysis, a six-gene model was developed in the The Cancer Genome Atlas liver hepatocellular carcinoma (TCGA-LIHC) and independently validated in GSE76427. Further experimental validation using qRT-PCR assays was performed to ensure the robustness and clinical feasible of this signature. We developed a novel LR-related signature consisting of six genes. This signature was validated to be significantly associated with dismal recurrence-free survival in three cohorts TCGA-LIHC, GSE76427, and qPCR assays [HR: 2.007 (1.200–3.357), p = 0.008; HR: 2.171 (1.068, 4.412), p-value = 0.032; HR: 3.383 (2.100, 5.450), p-value <0.001]. More importantly, this signature displayed robust discrimination in predicting the LR risk, with AUCs being 0.73 (TCGA-LIHC), 0.93 (GSE76427), and 0.85 (in-house cohort). Furthermore, we deciphered the specific landscape of molecular alterations among patients in nonrecurrence (NR) and LR group to analyze the mechanism contributing to LR. For high-risk group, we also identified several potential drugs with specific sensitivity to high- and low-risk groups, which is vital to improve prognosis of LR-HCC after surgery. We discovered and experimentally validated a novel gene signature with powerful performance for identifying patients at high LR risk in stages I–III HCC.</p