Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and...

Area of Science:

• Materials Science
• Computational Chemistry
• Crystallography

Background:

• Novel organic compounds are crucial for advancing photonic technologies.
• Understanding molecular structure and properties is key to material design.

Purpose of the Study:

• To synthesize and characterize a new pyrimidine derivative, DMS.
• To investigate its structural, spectroscopic, reactivity, and nonlinear optical (NLO) properties.
• To evaluate its potential for photonic device applications.

Main Methods:

• Experimental: X-ray diffraction, FTIR, Raman, NMR, thermal analysis.
• Computational: Density Functional Theory (DFT) for reactivity and stability, Molecular Dynamics (MD) for interactions.
• NLO property assessment via hyperpolarizability and susceptibility calculations.
• Molecular docking studies with specific proteins.

Main Results:

• Successful synthesis and full characterization of DMS.
• DFT and MD simulations provided insights into reactivity and interactions.
• Calculated third-order nonlinear susceptibility exceeds existing organic materials.
• High binding affinities observed in molecular docking studies with proteins 3E5A, 4EUT, and 4EUU.

Conclusions:

• DMS crystal shows significant potential as a nonlinear optical material.
• The compound's properties suggest suitability for photonic device fabrication.
• DMS demonstrates favorable interactions with biological targets, indicating potential in other fields.