Exploring the potential of carbon nanocone as nanocarrier and sensor for targeted drug delivery and the detection of lomustine using DFT method

• This study investigates the potential of carbon nanocones as efficient nanocarriers for targeted drug delivery systems. • Density Functional Theory (DFT) calculations were employed to analyze the binding interactions between carbon nanocones and the chemotherapeutic agent lomustine. • The results suggest that carbon nanocones exhibit high stability and strong adsorption properties, making them suitable for drug delivery applications. • Additionally, the research highlights the capability of carbon nanocones as sensors for detecting lomustine, paving the way for advancements in precision medicine. The study investigated the feasibility of utilizing carbon nanocone (CNC) as nanocarrier and sensor for the targeted drug delivery and detection of lomustine (LMT), employing density functional theory calculations. The interaction between LMT and CNC was analyzed in three configurations to identify the most stable arrangement. The findings demonstrated a stable, exothermic, and spontaneous interaction, underscoring the potential of CNC as an effective nanocarrier for LMT delivery. Further analyses examined the influence of water as a solvent and temperature variations on the thermodynamic parameters, revealing that these factors had minimal impact on the interaction. Notably, interactions were slightly stronger in a vacuum and at lower temperatures. Additionally, Frontier Molecular Orbital analysis revealed a significant reduction in the CNC's bandgap from 7.536 eV to 5.199 eV, a decrease of approximately 31.015 %, following LMT adsorption. This reduction indicates a considerable enhancement in the electrochemical conductivity of CNC during LMT uptake, suggesting their promising application as diagnostic tools for the electrochemical detection of LMT.