Investigation of the solvent effect, molecular structure, electronic properties and adsorption mechanism of Tegafur anticancer drug on Graphene nanosheet surface as drug delivery system by molecular dynamics simulation and density functional approach

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights

“…The efficacies of therapeutic treatments are oen conned because of their cell penetration ability, short circulating half-life, tendency of aggregation, insolubility, poor bioavailability, target specicity, and high toxicity. 3,4 The pharmacological properties and bioavailability of operable drugs can be improved using drug delivery methods, which are able to protect, transport and release a controlled amount of therapeutic agents (drugs) at the desired target sites. 5,6 Furthermore, drug-delivery systems are crucial in the pharmaceutical eld because they reduce the severe adverse effects of various drugs, particularly chemotherapeutic drugs.…”

A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights

“…According to the investigations by S. Thomas and M. A. Zaeem, a short recovery time of an adsorbent is favorable for fabricating an efficient sensing device. 65,66 By considering this issue, we have taken the initiative to evaluate the recovery time by the following equation: 67 here, T is the temperature in Kelvin, κ B is Boltzmann's constant (2.0 × 10 −3 kcal mol −1 K −1 ), and ν the attempt frequency. Practically, an adsorbate molecule can be recovered from the adsorbent by exposing it to ultraviolet (UV) rays.…”

Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin

“…As shown in Figure 2, nano-graphene oxide is a highly oxidized form of chemically modified nano-graphene, which is decorated on the edges with oxygen-containing functional groups such as hydroxyl and epoxy on the base plate with carbonyl and carboxyl. These hydrophobic groups enable NGOs to act like an amphiphile and improve the water dispersion of NGOs [17][18][19][20]. Table 1 shows the thermodynamic and structural parameters of nano-surface and their modification by folic acid with the camptothecin anticancer drug (CA).…”