Adsorption of Metronidazole drug on the surface of nano fullerene C۶۰ doped with Si, B and Al: A DFT study
Publish place: International Journal of Nano Dimension، Vol: 11، Issue: 4
Publish Year: 1399
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJND-11-4_004
تاریخ نمایه سازی: 17 خرداد 1401
Abstract:
In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C۶۰ fullerene with Si, B and Al using density functional theory (DFT) at B۳LYP/۶-۳۱G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. The results showed that by substitution of the carbon atom in the C۶۰ fullerene with Si, B and Al, the amounts of gap energy and chemical hardness are decreased, while those of chemical potential and electrophilicity index are increased. It means that the doping of C۶۰ by Si, B and Al leads to an increase in drug reactivity. Also, the binding and stabilization energies are increased by doping of C۶۰. The thermodynamic results suggested that substitution on the pristine C۶۰ leads to a more negative in the value of the Gibbs energy and subsequent spontaneous process.
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Authors
Mohammad Hossein Fekri
Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran.
Rahim Bazvand
Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran.
Mousa Soleymani
Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran.
Maryam Razavi Mehr
Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran.
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