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<p>Drug toxicity can be classified as off-target toxicity, on-target toxicity, or immunological hypersensitivity. Recent advances in nanotechnology have improved drug delivery by reducing toxicity, enhancing drug solubility, and increasing the targeted delivery of drugs to specific sites. This study investigates the interaction between the anticancer compound resveratrol (Rev) and a boron nitride (B6N6) cluster using density functional theory (DFT) calculations. Geometry optimization and electronic-structure analysis were performed at the B3LYP/6-31G(d, p) level of theory to evaluate the structural stability and electronic properties of the system. The complex shows moderate stability due to weak intermolecular interactions. Non-covalent interaction (NCI) analysis indicates the presence of steric effects and van der Waals interactions in the B6N6@Rev complex. These interactions were further analyzed to elucidate the binding mechanism and adsorption behavior of Rev on B6N6. The interaction energy (~ 0.0052 Hartree) indicates moderate physisorption between Rev and the B6N6 cluster. These findings suggest that B6N6 may serve as a potential nanovehicle for Rev drug delivery. The results of this study may encourage further theoretical investigations to confirm the suitability of B6N6-based systems as nanovehicles.</p>

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Quantum chemical insights into resveratrol adsorption on a B6N6 cluster for cervical cancer therapy: a DFT study

  • 期刊论文

  • 发表日期：

    2026年7月28日

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  • Salba,
  • Fatima Afzal,
  • Ali Raza Ayub,
  • Sandila Arif,
  • Zubera Naseem,
  • Saher Mubeen Arshed,
  • Hira Hamid

摘要

Drug toxicity can be classified as off-target toxicity, on-target toxicity, or immunological hypersensitivity. Recent advances in nanotechnology have improved drug delivery by reducing toxicity, enhancing drug solubility, and increasing the targeted delivery of drugs to specific sites. This study investigates the interaction between the anticancer compound resveratrol (Rev) and a boron nitride (B6N6) cluster using density functional theory (DFT) calculations. Geometry optimization and electronic-structure analysis were performed at the B3LYP/6-31G(d, p) level of theory to evaluate the structural stability and electronic properties of the system. The complex shows moderate stability due to weak intermolecular interactions. Non-covalent interaction (NCI) analysis indicates the presence of steric effects and van der Waals interactions in the B6N6@Rev complex. These interactions were further analyzed to elucidate the binding mechanism and adsorption behavior of Rev on B6N6. The interaction energy (~ 0.0052 Hartree) indicates moderate physisorption between Rev and the B6N6 cluster. These findings suggest that B6N6 may serve as a potential nanovehicle for Rev drug delivery. The results of this study may encourage further theoretical investigations to confirm the suitability of B6N6-based systems as nanovehicles.