Nanosized bicalutamide and its molecular structure in solvents

Area of Science:

• Pharmaceutical Science
• Materials Science
• Computational Chemistry

Background:

• Bicalutamide is a non-steroidal anti-androgen used in prostate cancer treatment.
• Improving the dissolution rate of poorly soluble drugs like bicalutamide is crucial for enhancing bioavailability.
• Understanding the molecular conformation and behavior of bicalutamide is important for drug design.

Purpose of the Study:

• To synthesize nanosized bicalutamide particles with improved dissolution properties.
• To characterize the physical and chemical properties of the synthesized nanoparticles.
• To investigate the conformational properties of bicalutamide using computational methods.

Main Methods:

• Anti-solvent precipitation using DMSO and EtOH as co-solvents.
• Characterization techniques including SEM, FTIR, and XRD.
• Dissolution testing and Density Functional Theory (DFT) calculations with the polarizable continuum model (PCM).

Main Results:

• Successfully obtained nanosized bicalutamide particles with a mean size of approximately 450nm and narrow distribution.
• Demonstrated significantly higher dissolution rates for the nanoparticles compared to the raw material.
• DFT calculations revealed that the lower-energy conformer's geometry closely matches the experimental crystal structure, with solvent effects influencing molecular geometry.

Conclusions:

• Anti-solvent precipitation is an effective method for producing bicalutamide nanoparticles with enhanced dissolution.
• The characterized nanoparticles show potential for improved drug delivery and efficacy.
• Computational modeling provides valuable insights into bicalutamide's molecular structure and behavior in different environments.