🚀 New Review Published!
🔍 We discuss the structural features, polymorphism, and solid-state design strategies of the non-steroidal antiandrogen Bicalutamide (BCL)—from hydrogen-bonding and π–π stacking to co-crystals, amorphous forms, and supercritical fluid technologies.
📖 Molecules 2025, 30(18), 3793
👉 https://doi.org/10.3390/molecules30183793
#Polymorphism #SolidStateChemistry #Pharmaceuticals #NMR #NMRchat

New pre-proof in Journal of Molecular Liquids: ML predicts NMR chemical shifts for metal complexes (45Sc, 49Ti, 89Y, 91Zr, 139La). CatBoost+RDKit ≈7% RMSE for Sc/Y/La; 9% Ti; 13% Zr. SHAP highlights cyclic motifs & electrostatics. Read: https://doi.org/10.1016/j.molliq.2025.128417 #NMR #MachineLearning #MaterialsScience #TransitionMetals #RDKit #CatBoost #SHAP

New paper out! 📄
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 https://doi.org/10.1016/j.molstruc.2025.143449

🧬 Just out in Biophysical Reviews:

“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 https://doi.org/10.1007/s12551-025-01351-5 MLIPs combine efficiency of force fields with quantum accuracy — now entering structural biology & computational drug discovery.
#OpenScience #Biophysics #MLIPs #MolecularDynamics #MachineLearning

🔬 New publication from our team!

“1D NOESY study of bicalutamide conformations in a supercritical CO₂”
Published in Journal of Molecular Liquids
👉 https://doi.org/10.1016/j.molliq.2025.128262

We combined high-pressure NMR (1D NOESY) with quantum chemical modeling to explore how temperature & pressure in supercritical CO₂ affect the conformational balance of the drug bicalutamide.

#NMR #SupercriticalFluids #PharmaScience #MolecularLiquids

Excited to share our latest paper in a The Journal of Physical Chemistry Letters!
“Structural & Sorption Characteristics of Nanocellulose Aerogel Composites Doped with Mefenamic/Flufenamic Acids: Insights from MAS & High-Pressure NMR.” We identify two distinct phase states of flufenamic acid inside cellulose aerogels—opening new routes for controlled API stabilization. https://pubs.acs.org/doi/10.1021/acs.jpclett.5c01303
#MaterialsScience #NMR #Nanocellulose #Aerogels #Pharma #NatureIndex

Excited to share our latest research published in Journal of Molecular Liquids! By using NOESY , we show that the conformation of bicalutamide transitions from "closed" to "open" as concentration decreases, which plays a crucial role in polymorph stability.

Read the full article here: https://doi.org/10.1016/j.molliq.2025.126896

#Bicalutamide #Polymorphism #PharmaceuticalScience #NMR #ConformationalChanges

New Publication Alert!
We are excited to share our latest article in Optical Materials on two novel cisplatin–BODIPY conjugates with promising anticancer activity. Our work highlights how unique structural features of these conjugates lead to distinct spectral properties (including bathochromic shifts) and enable singlet oxygen generation.
Read more here: https://doi.org/10.1016/j.optmat.2025.116680

Our recent study, published in the Journal of Molecular Liquids 2025, explores the interaction between gold and platinum nanoparticles (NPs) and L-tyrosine in aqueous solution. Using a combination of spectrophotometry, NMR, and diffusion studies, we observed significant conformational and dynamic changes in L-tyrosine upon NP addition.
For more details, check out our full study here: https://doi.org/10.1016/j.molliq.2024.126822

🚀 New Publication!
Our latest research delves into the interaction of Cyclosporin C (CsC) with Dy³⁺ ions in acetonitrile and Dodecylphosphocholine (DPC) micelles, analyzed by high-resolution NMR spectroscopy. The study reveals key insights into how Dy³⁺ affects CsC in different environments, offering a detailed understanding of peptide-metal ion interactions.
Read the early access version now: https://www.mdpi.com/3083570
#NMR #CyclosporinC #Lanthanides #PhysicalChemistry

📢 New Publication Alert!

Excited to share our new publication on the structural and sorption characteristics of a novel silica aerogel composite material loaded with flufenamic acid (FFA)! Using advanced #NMR techniques like MAS and high-pressure #NOESY, we uncovered key interactions within the aerogel matrix that affect FFA's stability and sorption #CO₂ behavior. This study provides valuable insights for designing innovative drug solid forms. #NMRchat https://doi.org/10.1039/D4CP03217A