| Abstract: Single-walled carbon nanotube (SWCNT) joint to some ligands of bisphosphonate agents including 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ has been investigated due to the direct electron transfer principle using density functional theory (DFT) methods. Bisphosphonate medications can be applied in prohibition the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active towards producing the chelated complexes through drug design method. In this work, it has been accomplished the B3LYP/6-311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data explained that the feasibility of using SWCNT and bisphosphonate agents becomes the norm in metal chelating of delivery system which has been selected through 5AEL-Mg2+, 5AEL-Ca2+, 5AEL-Sr2+; 5AFX-Mg2+, 5AFX-Ca2+, 5AFX-Sr2+; 4QPF-Mg2+, 4QPF-Ca2+, 4QPF-Sr2+; 3DYG-Mg2+, 3DYG-Ca2+, 3DYG -Sr2+; 2F92-Mg2+, 2F92-Ca2+, 2F92-Sr2+; 2I19-Mg2+, 2I19-Ca2+, 2I19-Sr2+ using DFT method due to physico-chemical properties of NMR and IR methodologies. |
| (5,5) armchair SWCNT | 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 | IR, NMR, DFT | metal chelating | Mg , Ca , Sr 2+ 2+ 2+ | protein--bisphosphonate |
Somayeh Khosravi
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
