Dra. Gerli-Candia, Lorena

Since antiquity, еssential oils are considered as a source of bioactive molecules. Some of them have been shown to possess antiviral activities against various virus strains, among them SARS-CoV-2. The aim of this study is the search for compounds, among minor components extracted from different aromatic and medicinal plants collected from Algerian pharmacopeia, which may posses possible COVID-19 antiviral activities, by molecular docking in the active site of SARS-CoV-2 main protease. Materials and methods. Thus, in this study 66 compounds which are declared at traces amount by authors in the composition of the essential oils, and selected from 9 Algerian medicinal plants were docked in the active site of SARS-CoV-2 main protease as possible inhibitors of SARS-CoV-2. Results. The obtained result shows that only Cembrene constitutes the structure with the best affinity in the binding site of the enzyme with a Bioavailability Score “ABS” equal to 0.55 which confirm non Lipinski violations. However, the compound is predicted not orally bioavailable, because too lipophilic (lipophilicity: Log Po/w (XLOGP3)=6.04>+5.0) and less polar (polarity: TPSA=0.00Ų<20 Ų), and it is also predicted as not absorbed, not brain penetrant and not subject to active efflux from the CNS or to the gastrointestinal lumen. Conclusion. This result deserves to be more detailed and either confirmed or invalidated with a view to better and rational exploitation.

The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease. The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and α-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski’s rule and have acceptable ADMET proprieties; so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.

In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor–donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (Voc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.