Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor Against SARS-CoV-2: A Computational Study

The virus SARS-CoV-2 has created a situation of global emergency all over the world from the last few months. We are witnessing a helpless situation due to COVID-19 as no vaccine or drug is effective against the disease. In the present study, we have tested the repurposing efficacy of some currently used combination drugs against COVID-19. We have tried to understand the mechanism of action of some repurposed drugs:Favipiravir (F), Hydroxychloroquine (H) and Oseltamivir (O). The ADME analysis have suggested strong inhibitory possibility of F, H, O combination towards receptor protein of 3CLpro of SARS-CoV-2 virus. The strong binding affinity, number of hydrogen bond interaction between inhibitor, receptor and lower inhibition constant computed from molecular docking validated the better complexation possibility of F + H + O:3CLprocombination. Various thermodynamical output from Molecular dynamics (MD) simulations like potential energy (Eg), temperature (T), density, pressure, SASA energy, interaction energies, Gibbs free energy (ΔGbind) etc., also favored the complexation between F + H + O and CoV-2 protease. Our in-silico results have recommended the strong candidature of combination drugs Favipiravir, Hydroxychloroquine and Oseltamivir as a potential lead inhibitor for targeting SARS-CoV-2 infections.

Effects of Water and Energy on Plant Diversity along the Aridity Gradient across Dryland in China

Plants need water and energy for their growth and reproduction. However, how water and energy availability influence dryland plant diversity along the aridity gradient in water-limited regions is still lacking. Hence, quantitative analyses were conducted to evaluate the relative importance of water and energy to dryland plant diversity based on 1039 quadrats across 184 sites in China’s dryland. The results indicated that water availability and the water–energy interaction were pivotal to plant diversity in the entire dryland and consistent with the predictions of the water–energy dynamic hypothesis. The predominance of water limitation on dryland plant diversity showed a weak trend with decreasing aridity, while the effects of energy on plants were found to be significant in mesic regions. Moreover, the responses of different plant lifeforms to water and energy were found to vary along the aridity gradient. In conclusion, the study will enrich the limited knowledge about the effects of water and energy on plant diversity (overall plants and different lifeforms) in the dryland of China along the aridity gradient.