DFT and Molecular Docking Study of HA-Conjugated SWCNTs for CD44-Targeted Delivery of Platinum-Based Chemotherapeutics.

ABSTRACT: Background: Hyaluronicacid (HA)-conjugated nanocarriers leverage CD44 receptor overexpression on tumor cells for targeted delivery of platinum chemotherapeutics. Methods: This study compares non-functionalized (DDS1) versus HA-conjugated single-walled carbon nanotubes (DDS2) for encapsulation stability and CD44 binding of Cisplatin, Carboplatin, and Lobaplatin. Density Functional Theory calculations employed PBE-GGA with Tkatchenko-Scheffler dispersion and ZORA relativistic treatment, using a finite (8,8) armchair SWCNT (24.6 Å, H-capped) for DDS1 and an EDC/NHS-coupled HA oligomer for DDS2. We computed binding energies, HOMO-LUMO gaps, Molecular Electrostatic Potentials, and energy decompositions. Molecular docking to CD44 (PDB ID: 4PZ3) used Molegro Virtual Docker, validate

SUBMITTER: Khan MU 

PROVIDER: S-EPMC12195731 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature