Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

“…The DOS plot illustrates molecular orbital contribution of the interaction. It also explains the energy difference between the HOMO and LUMO of the complex after study which agrees with FMO analysis [60–62] . Figure 4 shows the DOS plots for the studied systems after interactions using the Multiwfn 3.7and plotted with Origin 2018.…”

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

“…Density Functional Theory has recently been used in analysing the effectiveness of the quantity of serotonin absorption by fluvoxamine, in line with laboratory development. Dadkhah et al [18] performed a computational investigation of the structural and electronic properties of the cis and trans structures of fluvoxamine as a nano‐drug, and their results show that the trans structure of fluvoxamine has convenient quantum chemical properties to verify that this structure of the molecule is marked as a medicine. Likewise, Staro, J et al [19] .…”

“…[15][16][17] Density Functional Theory has recently been used in analysing the effectiveness of the quantity of serotonin absorption by fluvoxamine, in line with laboratory development. Dadkhah et al [18] performed a computational investigation of the structural and electronic properties of the cis and trans structures of fluvoxamine as a nano-drug, and their results show that the trans structure of fluvoxamine has convenient quantum chemical properties to verify that this structure of the molecule is marked as a medicine. Likewise, Staro, J et al [19] Tuning the activity of known drugs through the introduction of halogen atoms, a case study of SERT ligands-Fluoxetine and fluvoxamine, was investigated and reported that the obtained biological activity data, supported by a thorough in silico binding mode analysis, allowed the identification of two partners for halogen bond interactions: The influence of anthraquinone scaffold on the E/Z isomer distribution of two thiosemicarbazone derivatives was investigated by Markovi et al [20] According to 2D NMR and DFT, the greater stability of Eisomers is due to a ten-membered intramolecular hydrogen bond between the thiosemicarbazone N2H and the anthraquinone carbonyl group.…”