Angew Chem Int Ed Engl
January 2025
Bottom-up syntheses of carbon nanodots (CND) using solvothermal treatment of citric acid are known to afford nanometer-sized, amorphous polycitric acid-based materials. The addition of suitable co-reactants in the form of in-situ synthesized N-hetero-π-conjugated chromophores facilitates hereby the overall functionalization. Our incentive was to design a CND model that features phenazine (P-CND) - a well-known N-hetero-π-conjugated chromophore - to investigate the influence of the CND matrix on its redox chemistry as well as photochemistry.
View Article and Find Full Text PDFThere is a lack of an effective prognostic model for predicting outcomes in patients with primary pulmonary hypertension (PPH). A retrospective analysis was conducted on PPH patients from MIMIC and eICU databases. A predictive model was developed to assess mortality risk.
View Article and Find Full Text PDFA comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activities was used to build a QSAR model using mol2vec descriptors and support vector regression. The obtained model demonstrated strong predictive performance (training set: = 0.
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