Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach

• Published in: Structural chemistry Vol. 31; no. 4; pp. 1553 - 1561
• Main Authors: Kiani, Mohammad Kia, Ghasemi, Ashraf Sadat, Ravari, Fatemeh
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.08.2020; Springer Nature B.V
• Subjects: Adsorption; Aromatic compounds; Carbon; Carbonaceous materials; Carrier density; Charge transfer; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Density functional theory; Fullerenes; Graphene; Mathematical analysis; Molecular structure; Nanomaterials; Nanostructure; Original Research; Physical Chemistry; Theoretical and Computational Chemistry; Water; Crizotinib drug; Graphene nanosheet; Fullerene C70; Density functional theory, drug delivery
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-020-01522-y

In order to get a precise insight into the nature of the intermolecular interaction of crizotinib drug with carbon nanomaterials, i.e., fullerene C70 and graphene nanosheet as high efficient carriers, the density functional theory calculations are applied on the binding strength, the molecular structures, electronic properties, and charge transfer in the water phase. Based on the calculated adsorption energy values, the physical nature for the interaction of the adsorbed drug with carbon nanostructures is approved. The obtained results suggest that crizotinib drug exhibits the strongest affinity for the adsorption on graphene nanosheet in comparison to fullerene C70. By considering the optimized geometries of the considered complexes, the π–π stacking interactions between π orbitals of the carbon nanostructures and the six-membered aromatic ring of the adsorbed molecule are observed. As a result of the physisorption process, no structural or electronic change of the adsorbed drug is found. Analysis of the energetic parameter of atoms-in-molecule method suggests medium strength intermolecular interaction of crizotinib drug with carbon nanostructures with partially covalent nature. The interactions of crizotinib drug and carbon nanostructures on the basis of two reactivity descriptors such as the overall stabilization energy and the fractional number of electrons transferred have been explained. The theoretical results show that the interaction of graphene nanosheet with crizotinib agent is more favorable than fullerene C70. The analysis of the natural bond orbital shows the capability of the carbon nanostructures to accept precisely the electron from crizotinib drug molecule during the adsorption process.