A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE

This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) detect and adsorb BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4- (propane-2-))yl)phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing drugs on surface Si-CNT nanotube. All are optimized using density functional theory (DFT) at 6-31G?? basis set B3LYP-B97D level theory. Then from structures, each nanoparticle, selected seven stable locations adsorption in (Br, N8, N9, N58, O35, O41 S) active atoms nanoparticle. The quantum molecules (QTAIM), reduced gradient (RDG) analysis, molecular orbital (MO) analysis were also established. calculated results indicate that distance between nanotube drug N8 site is lower than all other sites investigated complexes, more favorable energy, hardness, softness, fermi energy reveal interaction with a promising adsorbent as Adsorption Eads BMSF-BENZ/Si-CNT complexes (-13.08, -43.50, -17.90, -31.29, -25.57, -16.56, -28.05) kcal/mol gas phase. As well, appropriate spontaneous nanoparticle was confirmed by investigating chemical descriptors solvation Gibbs free energies atoms.