Targeted Drug Delivery of Anticancer Agents Using C<sub>5</sub>N<sub>2</sub> Substrate: Insights from Density Functional Theory
Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C<sub>5</sub>N<sub...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-06-01
|
| Series: | Chemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8549/7/3/98 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C<sub>5</sub>N<sub>2</sub>-based targeted drug carrier to study the delivery mechanism of anticancer drugs, particularly cisplatin, carmustine, and mechlorethamine, using density functional theory (DFT). The geometries of the drugs, the C<sub>5</sub>N<sub>2</sub> substrate, and the drug@C<sub>5</sub>N<sub>2</sub> complexes were optimized at the PBE0-D3BJ/def2SVP level of theory. Interaction energy was computed for the complexes which follow the trend, i.e., cisplatin@C<sub>5</sub>N<sub>2</sub> (−27.60 kcal mol<sup>−1</sup>) > carmustine@C<sub>5</sub>N<sub>2</sub> (−19.69 kcal mol<sup>−1</sup>) > mechlorethamine@C<sub>5</sub>N<sub>2</sub> (−17.79 kcal mol<sup>−1</sup>). The non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses confirmed the presence of van der Waals forces between the carmustine@C<sub>5</sub>N<sub>2</sub> and mechlorethamine@C<sub>5</sub>N<sub>2</sub> complexes, while weak hydrogen bonding has also been observed between the cisplatin@C<sub>5</sub>N<sub>2</sub> complex. Electron localization function (ELF) analysis was performed to analyze the degree of delocalization of electrons within the complexes. The electronic properties of the analytes and the C<sub>5</sub>N<sub>2</sub> substrate confirmed the enhanced reactivity of the complexes and illustrated electron density shift between the drugs and the C<sub>5</sub>N<sub>2</sub> sheet. Recovery time was determined to assess the biocompatibility and the desorption behavior of the drugs. Moreover, negative solvation energies and increased dipole moments in a solvent phase manifested enhanced solubility and easy circulation of the drugs in biological media. Subsequently, this study illustrates that cisplatin@C<sub>5</sub>N<sub>2</sub>, carmustine@C<sub>5</sub>N<sub>2</sub>, and mechlorethamine@C<sub>5</sub>N<sub>2</sub> complexes can be utilized as efficient drug delivery systems. |
|---|---|
| ISSN: | 2624-8549 |