Abstract
The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G* basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12kcalmol-1 for these kind systems. The acceptable recovery time of 849s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application.
Highlights
Spontaneous bleeding control is a concern for surgeons, anesthetists, hematologists and the patient
Various interaction orientations considered for the interacting drug molecule (N1, O2, N3, N4, which are the semicarbazide group, and the interactions between the O5, N6 and O7 atoms belonging to the indole group) and the CNT were calculated with DFT method in level M062X/6-31G (d) and given in Fig. 1 that exhibits the optimized compound carbazozchrome, a zigzag CNT (4,0) (40atom), carbazochrome –CNT(4,0) - complexes
Our results suggest that considering only three positions is more energetically important; via –O-H attached to the phenyl ring, via the O atom of the carbonaceous group and a nitrogen atom of the imine group, and two nitrogen atoms of imine group
Summary
Spontaneous bleeding control is a concern for surgeons, anesthetists, hematologists and the patient. The spontaneous cessation of bleeding caused by rupture of blood vessels is called hemostasis. Extravasation would be stopped if any holes can be blocked in the system or if the pressure becomes lower than the pressure outside the bleeding vessel [1]. Carbazochrome, an antihemorrhagic or hemostatic agent, causes blocking of blood flow by forming a platelet plug of platelets in the blood. They analyzed thermodynamically stable crystal packs of carbazochrome conformers from the stability and properties of the global minimum carbazochrome produced from lattice energy optimisation applying in the repulsion/attraction or dispersion potential field, hydrogen bond analysis and second derivative properties [3]
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