tranexamic acid  (MedChemExpress)

Journal: Bioactive Materials

Article Title: An AI-assisted designed supramolecularly engineered nanoplatform reverses pigmentation by triggering an ineffective compensatory melanin production program

doi: 10.1016/j.bioactmat.2026.01.027

Figure Lengend Snippet: BT's Artificial Intelligence (AI)-driven Design, Theoretical Verification, and Self-assembly Strategy. a , Flowchart of the AI-assisted screening process for identifying the optimal molecular partner for baicalin (BA). b , Confusion matrix of the AI model on the validation set. c , Physical image of baicalin (top). Chemical structure and physical image of tranexamic acid (TA) (bottom). d , Electrostatic potential (ESP) surface plot of the BA-TA (BT) assembly. Red and blue areas represent positive and negative electrostatic potential, respectively. e , Visualization of the interaction region indicator (IRI) analysis between BT. f, g , Scatter plots of the IRI interaction analysis and corresponding color bars, where sign(λ 2 )ρ is the product of the electron density and the second Hessian eigenvalue. h , Conceptual schematic of the BT supramolecular assembly formed by multipoint hydrogen bonding between BA and TA.

Article Snippet: Baicalin (BA, purity ≥98 %) and Tranexamic Acid (TA, purity ≥99 %) were purchased from Shanghai Yuanye Bio-Technology Co., Ltd. (Shanghai, China).

Techniques: Biomarker Discovery

Journal: Bioactive Materials

Article Title: An AI-assisted designed supramolecularly engineered nanoplatform reverses pigmentation by triggering an ineffective compensatory melanin production program

doi: 10.1016/j.bioactmat.2026.01.027

Figure Lengend Snippet: Preparation, Characterization, and Performance Analysis of the baicalin-tranexamic acid (BT) Supramolecular Assembly . a , 1 H NMR spectra of baicalin (BA), tranexamic acid (TA), and the BT assembly. b , Local magnification of the spectrum in (a). c , The 2D NOESY spectrum of the BT assembly. d , Fourier-transform infrared spectroscopy (FTIR) spectra of BA, TA, and the BT assembly. e , Differential scanning calorimetry (DSC) curves of BA, TA, and the BT assembly. f , Thermogravimetric analysis (TGA) curves of BA, TA, and the BT assembly. g , Scanning electron microscopy (SEM) images of the solid-state powders of BA, TA, B + T, and the BT assembly. Scale bar = 10 μm h , Transmission electron microscopy (TEM) image of nanoparticles formed by the self-assembly of the BT assembly in water. Scale bar = 500 nm. i , Comparison of the apparent aqueous solubility of BA as a raw drug versus within the BT assembly.

Article Snippet: Baicalin (BA, purity ≥98 %) and Tranexamic Acid (TA, purity ≥99 %) were purchased from Shanghai Yuanye Bio-Technology Co., Ltd. (Shanghai, China).

Techniques: Fourier Transform Infrared Spectroscopy, Spectroscopy, Differential Scanning Calorimetry, Electron Microscopy, Transmission Assay, Comparison, Solubility

Journal: Bioactive Materials

Article Title: An AI-assisted designed supramolecularly engineered nanoplatform reverses pigmentation by triggering an ineffective compensatory melanin production program

doi: 10.1016/j.bioactmat.2026.01.027

Figure Lengend Snippet: Construction and Characterization of the Supramolecular Hybrid Nanoplatform (DHBTC). a , Schematic illustration of the preparation of DHBTC. b, c , Electrostatic potential (ESP) and simulated structure diagram of DHBTC complex. d, e , Interaction region indicator (IRI) analysis and corresponding scatter plot for the DHBTC complex. f , Scanning electron microscopy (SEM) images of HP-β-CD, the baicalin-tranexamic acid (BT) assembly, and the final DHBTC product. Scale bar = 10 μm g , Particle size distributions of BT and DHBTC. h , Comparison of the apparent aqueous solubility of baicalin (BA) as a raw drug within DHBTC. i, j , Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) curves of HP-β-CD, BT, and DHBTC.

Article Snippet: Baicalin (BA, purity ≥98 %) and Tranexamic Acid (TA, purity ≥99 %) were purchased from Shanghai Yuanye Bio-Technology Co., Ltd. (Shanghai, China).

Techniques: Electron Microscopy, Comparison, Solubility, Differential Scanning Calorimetry

Journal: Bioactive Materials

Article Title: An AI-assisted designed supramolecularly engineered nanoplatform reverses pigmentation by triggering an ineffective compensatory melanin production program

doi: 10.1016/j.bioactmat.2026.01.027

Figure Lengend Snippet: Transdermal Delivery Performance and Mechanism of DHBTC. a , Schematic diagram of the in vitro permeability evaluation of DHBTC. b , Molecular dynamics (MD) simulation showing the passage of baicalin (BA) and BA-tranexamic acid (BT) through the simulated skin lipid bilayer. c , Confocal laser scanning microscopy (CLSM) images of ex vivo porcine skin from different treatment groups after Franz diffusion cell experiments (BA was labeled with FITC). Scale bar = 1000 μm d , Semi-quantitative analysis of fluorescence intensity in (c). e , Cumulative permeation of BA in different treatment groups after 20 h f , Retention of BA in different skin layers after in vitro permeation experiments. g , FTIR spectra of detached skin stratum corneum before and after in vitro permeation experiment. Results are shown as mean ± SD, ns = no significant difference, ∗∗p < 0.01, ∗∗∗p < 0.001, ∗∗∗∗p < 0.0001.

Article Snippet: Baicalin (BA, purity ≥98 %) and Tranexamic Acid (TA, purity ≥99 %) were purchased from Shanghai Yuanye Bio-Technology Co., Ltd. (Shanghai, China).

Techniques: In Vitro, Permeability, Confocal Laser Scanning Microscopy, Ex Vivo, Diffusion-based Assay, Labeling, Fluorescence

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Predicted metabolic pathway of Nepetalactone according to the in silico metabolism assay performed with Biotransformer 4.0 software.

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques: In Silico, Software

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Heatmap of the predicted probability of Nepetalactone and its metabolites (M1–M21) acting as inhibitors ( A ) or substrates ( B ) of different CYP450 isoforms.

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques:

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Predictions of different kinetic and toxicological parameters of Nepetalactone and its metabolites (M1–M21). ( A ) Caco-2 permeability (Log units); optimal: higher than −5.15 Log unit. ( B ) MDCK permeability (cm/s); low permeability: <2 × 10 −6 cm/s; medium permeability: 2–20 × 10 −6 cm/s; high passive permeability: >20 × 10 −6 cm/s. ( C ) Human Intestinal Absorption, within the range of 0 to 1, showing the probability of being absorbed; ( D ) Plasma Protein Binding (%); optimal: <90%; ( E ) Plasma clearance (CL plasma; mL/min/kg); high clearance: >15 mL/min/kg; moderate clearance: 5–15 mL/min/kg; low clearance: <5 mL/min/kg; ( F ) Half-life (T1/2, hours); ultra-short half-life: <1 h; short half-life: 1–4 h; intermediate short half-life: 4–8 h; long half-life: >8 h; ( G ) Blood–Brain Barrier (BBB) penetration, within the range of 0 to 1, where 0: BBB (−), and 1: BBB (+); ( H ) Carcinogenicity, within the range of 0 to 1, where 0: non-carcinogens, and 1: carcinogens; ( I ) Human Hepatotoxicity, within the range of 0 to 1, where 0: non-hepatotoxic, and 1: hepatotoxic; ( J ) Drug-induced Nephrotoxicity, within the range of 0 to 1, where 0: non-nephrotoxic, and 1: nephrotoxic; ( K ) Drug-induced Neurotoxicity, within the range of 0 to 1, where 0: non-neurotoxic, and 1: neurotoxic; ( L ) Genotoxicity, within the range of 0 to 1, where 0: non-genotoxic, and 1: genotoxic; ( M ) AMES test, within the range of 0 to 1, where 0: AMES (−), and 1: AMES (+); ( N ) Skin sensitization, within the range of 0 to 1, where 0: non-sensitizer, and 1: sensitizer; ( O ) Eye irritation, within the range of 0 to 1, where 0: non-irritant, and 1: irritant; ( P ) Respiratory toxicant, within the range of 0 to 1, where 0: respiratory toxicant, and 1: respiratory toxicant. Note: Colors indicate metabolite classes: Unmetabolized Nepetalactone (in white), phase I oxidized metabolites (in blue), phase II GSH-conjugates (in yellow), phase II sulfate conjugates (in green), phase II glucuronic acid conjugates (in red).

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques: Permeability, Clinical Proteomics, Protein Binding, Ames Test

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Predictions of different environmental toxicity parameters of Nepetalactone and its metabolites (M1-M21). ( A ) Bioconcentration Factors; ( B ) Tetrahymena pyriformis 50 percent growth inhibition concentration (IGC 50 ); ( C ) 96 h fathead minnow 50 percent lethal concentration (LC 50 FM); ( D ) 48 h Daphnia magna 50 percent lethal concentration (LC 50 DM). Note: Colors indicate metabolite classes: Unmetabolized Nepetalactone (in white), phase I oxidized metabolites (in blue), phase II GSH-conjugates (in yellow), phase II sulfate conjugates (in green), phase II glucuronic acid conjugates (in red).

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques: Inhibition, Concentration Assay

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: MRM chromatogram of Nepetalactone (500 μg L −1 ) by UHPLC–MS/MS ( A ), and its mass spectra ( B ) of the ion at m / z 167.10655 corresponding to the protonated molecule [M + H] + (C 10 H 15 O 2 + ).

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques: Tandem Mass Spectroscopy

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Response linearity of Nepetalactone in 50% ACN (Huber plot).

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques:

Journal: Toxics

Article Title: Toxicokinetic-Oriented Assessment of Nepetalactone Using In Silico ADMET Modeling, In Vitro Rat and Human Liver Microsomes, and UHPLC–MS/MS Metabolite Characterization

doi: 10.3390/toxics14040319

Figure Lengend Snippet: Metabolic stability of Nepetalactone incubated with female rat and human liver microsomes (FRLM and HLM) under the two metabolic reaction conditions: phase I CYP450; phase II glucuronidation. Data are expressed as the means ± SD of triplicate runs. *** statistically significant vs. 0 min; ### statistically significant vs. 30 min; and &&& statistically significant vs. 60 min ( p < 0.0001).

Article Snippet: Cis - trans Nepetalactone (purity >95%; CAS: 21651-62-7) was purchased from Toronto Research Chemicals (Vaughan, ON, Canada).

Techniques: Incubation