Theoretical Calculations, Docking, and Experimental Evaluation of Nanotube Surface Antimicrobial Activity
Acta Chimica Slovenica, cilt.72, sa.4, ss.853-865, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 72 Sayı: 4
- Basım Tarihi: 2025
- Doi Numarası: 10.17344/acsi.2025.9461
- Dergi Adı: Acta Chimica Slovenica
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Central & Eastern European Academic Source (CEEAS), Chemical Abstracts Core, MEDLINE, Directory of Open Access Journals, DIALNET
- Sayfa Sayıları: ss.853-865
- Anahtar Kelimeler: Carbon nanotubes, Amines groups, Electronic properties, Chemical parameters, Non-linear optical proper-ties, Antibacterial properties
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Kırklareli Üniversitesi Adresli: Evet
Özet
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 per-formed. Antibacterial activity was evaluated using MIC and disk diffusion methods. Density functional theory (B3LY-P/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).