Phosphate functionalized (4,4)-armchair CNTs as novel drug delivery systems for alendronate and etidronate anti-osteoporosis drugs

摘要: Abstract The ability of (4,4)-armchair CNT and its three phosphate functionalized forms (CNT-nH 2 PO 4 , n = 1–3) were evaluated as novel drug delivery systems (DDSs) for the two commercially well-known anti-osteoporosis drugs namely alendronate (AL) etidronate (ET). For this purpose, DFT calculations accomplished at both B3LYP B3PW91 levels using 6–31g(d) basis set. binding energy was increased by increasing number H moieties attached on with most negative measured carrier containing groups. dipole moments all CNTs much greater (∼2.2–4.4 D) than that pristine (∼0 D). contour maps proved when groups, symmetric distribution electric charge vanished highest asymmetric CNT-2H while it lowest CNT-3H leading to greatest moment (4.177 D) smallest (1.614 D). Among compounds, those exhibited band gap energy, chemical potential hardness but electronegativity electrophilicity index which suitable effective attachment onto bone surface (having partial positive due presence Ca 2+ CaCO 3 ) therefore inhibiting osteoporosis. Consequently, established drug-CNT-3H appropriate drug-carrier compound AL ET could be used vehicle. AL, well AL-CNT-3H ET-CNT-3H tissue modelled optimization structures these compounds bonded hydroxyapatite (HA)-17water (w). It found among four systems, suggested DDS application in treatment