Ilya Khodov Lab

@fluid_state_NMR
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16 Posts
The laboratory focuses on determining the spatial structure and conformer distribution of small-molecule drug-like compounds in solutions and fluids using NMR.
Ilya Khodov LabFeb 4
New paper in JBIC Journal of Biological Inorganic Chemistry
Meso-fluorinated cobalamins: first synthesis and redox characterization.
Fluorination at the C10 (meso) position enhances reduction by glutathione and NADH and shows remarkable C–F bond stability. https://doi.org/10.1007/s00775-026-02133-4 #VitaminB12 #Chemistry
Ilya Khodov LabJan 27
We present a new ²⁹Si NMR–based approach to analyze the structure of mesoporous silicates (MCM-41, MCM-48, SBA-15, SBA-16). Quantifying Qⁿ (n = 0–4) contributions in the NMR spectra provides deeper insight into silica condensation and hydroxylation. https://doi.org/10.1039/D5CP03966E
Ilya Khodov LabNov 21
🔬 New Study on Bicalutamide! 🔬
We’ve published our latest research on the conformational evolution of bicalutamide in chloroform using NMR spectroscopy. Associative equilibrium shifts drive conformational transitions, not the presence of a solid phase.
This work offers new insights into conformational polymorphism and the role of solvation and concentration in controlling molecular structure.
Full paper: https://doi.org/10.3390/molecules30224479
#NMR #Bicalutamide #ConformationalChanges #Research #Polymorphism
Ilya Khodov LabNov 20
Our latest paper on etoricoxib conformational analysis is out! We combined NOESY spectroscopy and quantum-chemical calculations to explore polymorph screening and solvate formation. This research sheds light on the drug's solid-state behavior, crucial for improving pharmaceutical development. Check it out: https://doi.org/10.1016/j.molliq.2025.128897 #PharmaResearch #MolecularLiquids #Etoricoxib #NMR
Ilya Khodov LabOct 17
Our study reveals that flufenamic acid (FFA) reacts with carbon dioxide (CO₂) in supercritical CO₂ solutions through the carboxyl group, producing a stable product. During crystallization, FFA adopts a different polymorphic form from its original structure. #Chemistry #Pharmaceutical #CO2 #NMR https://doi.org/10.1016/j.molliq.2025.128703
Ilya Khodov LabSep 22, 2025
🚀 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
Ilya Khodov LabAug 29, 2025
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
Ilya Khodov LabAug 19, 2025
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
Ilya Khodov LabAug 19, 2025

🧬 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

Ilya Khodov LabAug 19, 2025

🔬 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