Theoretical spectroscopic insights of tautomers and enantiomers of penicillamine

Theoretical Insights into the Effect of Halogenated Substituent on the Electronic Structure and Spectroscopic Properties of the Favipiravir Tautomeric Forms and Its Implications on the Treatment of COVID-19

“…28,29 Although the highly mobile protons in the structure of favipiravir compounds has allowed for their tautomeric forms, 30 the interpretation of the spectroscopic properties of the tautomers has proven to be highly complex and difficult. 31 Their chemical structure and tautomeric form are shown in Figure 1. Ongoing studies have focused on the understanding of the tautomeric forms of these compounds that are critically important for elucidating the nature of their chemical molecular behaviour.…”

Theoretical Insights into the Effect of Halogenated Substituent on the Electronic Structure and Spectroscopic Properties of the Favipiravir Tautomeric Forms and Its Implications on the Treatment of COVID-19

“…28,29 Although the highly mobile protons in the structure of favipiravir compounds has allowed for their tautomeric forms, 30 the interpretation of the spectroscopic properties of the tautomers has proven to be highly complex and difficult. 31 Their chemical structure and tautomeric form are shown in Ongoing studies have focused on the understanding of the tautomeric forms of these compounds that are critically important for elucidating the nature of their chemical molecular behaviour. 30,31 In contrast, quantum chemistry methods allow for the theoretical modelling of these spectral characteristics (i.e.…”

“…31 Their chemical structure and tautomeric form are shown in Ongoing studies have focused on the understanding of the tautomeric forms of these compounds that are critically important for elucidating the nature of their chemical molecular behaviour. 30,31 In contrast, quantum chemistry methods allow for the theoretical modelling of these spectral characteristics (i.e. to visualize this process on an atomic scale) quantitatively, which can, in principle, provide excellent opportunities for the design of new drugs.…”

“…to visualize this process on an atomic scale) quantitatively, which can, in principle, provide excellent opportunities for the design of new drugs. [31][32][33][34][35] In this study, we focused on elucidating the effect of halide (fluorine, chlorine, and bromine) on the electronic structure, spectroscopic (nuclear magnetic resonance, infrared, Raman, electron ionization mass spectrometry, UV-Vis, circular dichroism, and emission)…”

“…In addition, since solvation has been known to play an important role in the tautomeric equilibrium, [30][31][32][33][34] the solvent effect was considered in the transition state calculations for the tautomerism of the isolated, mono-hydrate, di-hydrate and tri-hydrated forms of the different halogenated favipiravir compounds. Herein, we also used in silico modelling for predicting the possible effects of drug-metabolism in terms of action and toxicity for the halogenated favipiravir compounds against the SARS-CoV-2 using both M pro and RdRp sites as model systems.…”