Cocrystal Prediction of Nifedipine Based on the Graph Neural Network and Molecular Electrostatic Potential Surface.
AAPS PharmSciTech
; 25(5): 133, 2024 Jun 11.
Article
in En
| MEDLINE
| ID: mdl-38862767
ABSTRACT
Nifedipine (NIF) is a dihydropyridine calcium channel blocker primarily used to treat conditions such as hypertension and angina. However, its low solubility and low bioavailability limit its effectiveness in clinical practice. Here, we developed a cocrystal prediction model based on Graph Neural Networks (CocrystalGNN) for the screening of cocrystals with NIF. And scoring 50 coformers using CocrystalGNN. To validate the reliability of the model, we used another prediction method, Molecular Electrostatic Potential Surface (MEPS), to verify the prediction results. Subsequently, we performed a second validation using experiments. The results indicate that our model achieved high performance. Ultimately, cocrystals of NIF were successfully obtained and all cocrystals exhibited better solubility and dissolution characteristics compared to the parent drug. This study lays a solid foundation for combining virtual prediction with experimental screening to discover novel water-insoluble drug cocrystals.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Solubility
/
Calcium Channel Blockers
/
Nifedipine
/
Neural Networks, Computer
/
Crystallization
/
Static Electricity
Language:
En
Journal:
AAPS PharmSciTech
Journal subject:
FARMACOLOGIA
Year:
2024
Type:
Article
Affiliation country:
China