Computational investigation of Belzutifan drug delivery mechanisms using SiC nanocrystals via combined DFT and molecular dynamics approaches

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Abstract
This study employs density functional theory (DFT) and molecular dynamics (MD) simulations to investigate silicon carbide (SiC) nanocrystals as carriers for the anticancer drug Belzutifan. Among tested functional groups (-H, -OH, -NH₂, -COOH), carboxyl-functionalized SiC (SiC-COOH) exhibits superior drug loading capacity with an adsorption energy of -1.03 eV, representing a 25% improvement over conventional carbon-based carriers. The SiC-COOH system demonstrates exceptional stability with a formation energy of -5.42 eV/atom and a remarkably high dipole moment of 142.1 D, facilitating enhanced solubility. Electronic structure analysis reveals significant charge transfers (-0.25e) from Belzutifan to the nanocrystal, accompanied by a substantial reduction in the HOMO-LUMO gap from 5.427 eV (pristine SiC) to 3.41 eV (Belzutifan@SiC-COOH complex), indicating improved electronic coupling. MD simulations confirm the complex’s stability under physiological conditions, maintaining structural integrity with root-mean-square deviation (RMSD) values below 2.5 Å throughout the 5 ps simulation. Characteristic shifts in optical spectra (200–600 nm range) and IR vibrational modes (15–40 cm⁻¹) provide clear spectroscopic signatures of successful drug adsorption. The combination of strong binding (-1.03 eV adsorption energy), maintained biocompatibility, and tunable electronic properties positions functionalized SiC nanocrystals as a promising platform for targeted Belzutifan delivery, with potential applications in photo-triggered release systems.
Funding Information
  • King Saud University (ORF-2025-516, ORF-2025-516, ORF-2025-516)

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