In Silico and In Vitro Analysis of pH-Responsive SLS Delivery via CeBTC-Modified CNT Nanocarriers: Molecular Dynamic Simulation to Experimental Assessment
Abstract
This study integrates silico multiscale modeling─including quantum mechanical (QM) and molecular dynamics (MD) simulations─with experimental in vitro validation to comprehensively evaluate the pH-responsive drug delivery behavior of CeBTC-functionalized carbon nanotube (CNT) nanocarriers for sodium lignosulfonate (SLS). Among pristine (PCNT), moderately functionalized (MFCNT), and densely functionalized CNTs (DFCNT), the 20S-5CeBTC-DFCNT system emerged as the most efficient platform. Density functional theory (DFT) analysis revealed low HOMO-LUMO gaps (SLS: 0.206 eV; CeO2: 0.231 eV), supporting electronic reactivity and interaction compatibility. MD simulations demonstrated superior conformational stability for DFCNT with RMSD = 3.51 ± 0.33 Å, Rg = 16.28 ± 0.14 Å, RMSF = 1.17 ± 0.85 Å, and maximal solvent exposure (SASA = 9367.73 ± 182.07 Å2; PSA = 4147.67 ± 145.04 Å2). Drug loading interaction energy peaked at 5668.23 ± 54 kcal/mol, with Coulombic contribution of 3851.53 ± 53.36 kcal/mol. Upon pH 5.0-triggered protonation, drug (SLS) release energy reached 23616.87 ± 125 kcal/mol and the center-of-mass separation between SLS and carrier increased to 43.22 ± 6.32 Å, indicating efficient release. Notably, in vitro assays along with FE-SEM, HR-TEM, and FTIR confirmed 88% drug loading and 87.5% release over 100 h under acidic conditions, aligning closely with simulation results (100% loading, 95% release). In contrast, other nanocarriers (MFCNT and PCNT) showed lower…
How strong is the evidence?
Evidence Hub reads this as a simulation / modelling, done in cell cultures (in vitro) and computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
- Stable adiabatic quantum batteries
- A novel self-lipid antigen targets human T cells against CD1c(+) leukemias
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.