Theoretical Calculations, Docking, and Experimental Evaluation of Nanotube Surface Antimicrobial Activity

In this study, quantum chemistry computational methods were used to theoretically determine and experimentally verify the antibacterial activity of functionalized carbon nanotube (CNT) surfaces. CNTs with 2-2.5% -COOH ends were chemically treated via amidation, acylation, and esterification. TEM, FESEM-EDX, XRD, and FT-IR analyses were performed. Antibacterial activity was evaluated using MIC and disk diffusion methods. Density functional theory (B3LYP/6-31+G(d,p)) optimized the structures, and HOMO-LUMO energies, chemical parameters, and molecular volumes were calculated to predict antibacterial properties. Finally, docking studies assessed VA1, VA2, and VA3 as antibacterial agents. Results showed that CNT-CO-NH-C6H6 (VA2) exhibited antibacterial activity. (I: ionization potential, A: electron affinity, ΔE: energy gap, χ: electronegativity, σ: molecular softness, η: hardness, ω: electrophilic index, ε: nucleophilic index, μ: chemical potential).