ABSTRACT
In view of non-immunogenic containers of biomolecules, we investigated zigzag (8, 0) single-walled carbon nanotube (SWCNT) as a vehicle for the selectivity delivery of Bendamustine hydrochloride (Benda-HCl) drug to the cell target in silico using the density functional theory (DFT) approach. During drug interaction with the carbon nanotube surface, at about 56 kJ/mol of energy is liberated in the most stable structure of the Benda-HCl@SWCNT complex. Therefore, there is an attractive van der Waals (vdW) interaction between the drug molecule and SWCNT during the exothermic adsorption. The kinetic and thermodynamic stability of the Benda-HCl@SWCNT complex is evaluated with the reactivity descriptors such as individual energy change of donor (ΔEB(A)), the fractional number of electrons (ΔN), the overall stabilisation energy (ΔESE) and the individual energy change of acceptor (ΔEA(B)). The analysis of the electronic properties shows that no sensible charge transfer occurs between the nanotube and the drug molecule due to the physisorption process. Furthermore, the binding affinity of the drug molecule to SWCNT is decreased in an acidic environment. The findings of the present research work suggest that carbon nanotube can be effectively utilised as a Bendamustine hydrochloride drug delivery vehicle.
Abbreviations: Benda-HCl: bendamustine hydrochloride; BSSE: basis set superposition error; DFT: density functional theory; Einter: interaction energy; HOMO: the highest occupied molecular orbital; LUMO: the lowest unoccupied molecular orbital; NBO: natural bond orbital analysis; PDOS: projected density of state; TDOS: total density of states
Acknowledgements
Author contributions: Mehri Deilam contributed to methodology, formal analysis, investigation, data curation, visualisation, writing – original draft. Ashraf Sadat Ghasemi contributed to conceptualisation, software, investigation, supervision, resources, visualisation, data curation, validation, writing review and editing.
Disclosure statement
No potential conflict of interest was reported by the author(s).