Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations

A MOF/DNA luminescent sensing platform for detection of potential COVID-19 biomarkers and drugs

“…The most energetically favorable conformation of oseltamivir was taken from a previous study. 40 Two distinct binding modes for oseltamivir were examined i.e. (i) a single adduct towards the Y-metal site via its carbonyl function and (ii) chelating species implying its carbonyl and amine functions with the consideration of multiple starting configurations.…”

Structural and vibrational characterization of di-hydrated hydrochloride tacrine combining DFT with SQMFF approach

“…In particular, the influence of the B3LYP and wB97XD methods and of 6–31G* and 6-311G* basis sets are also evaluated. Table 5 shows the calculated HOMO, LUMO and gap values together with the chemical potential ( μ ), electronegativity ( χ ), global hardness ( η ), global softness ( S ) and global electrophilicity index ( ω ) descriptors compared with values predicted for some hydrochloride antiviral agents such as, rimantadine, adamantadine and oseltamivir and, alkaloid as hydrobromide of scopolamine [ 26 , 28 , 31 , 33 ].…”

Theoretical Investigation on Monomer and Dimers of Inhibitor of Cytochrome P450 Enzymes: 1-Aminobenzotriazole

“…Table 2 shows the corrected solvation energies by ZPVE and by the total non-electrostatic terms of monomer and dimers species of ABT in aqueous solution by using the B3LYP/6-311++G** method. (Vakili et al, 2021), amantadine or adamantadine (-23.07 kJ/mol) (Brandán, 2021) and rimantadine (-22.78 kJ/mol) (Iramain et al, 2022), where these two latter species are as free base, the values are very different from oseltamivir. Obviously, the different structures explain such differences (See Figure S4).…”

“…Frontier orbitals are appreciated factors to predict reactivities and behaviours of a species in diverse media calculating the gap values from the differences between the HOMO-LUMO and with which can be computed different descriptors (Parr & Pearson, 1983;Parr et al, 1999;Vakili et al, 2021;Brandán, 2021;Iramain et al, 2022). In this case, the behaviours of monomer and dimers of ABT were predicted in the two media together with the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) descriptors.…”