Structure-Based Virtual Screening and Molecular Dynamics Simulation to Identify Potential SARS-CoV-2 Spike Receptor Inhibitors from Natural Compound Database.

The outbreak of respiratory disease, COVID-19 caused by SARS-CoV-2 has now been spread globally and the number of new infections is rising every moment. There are no specific medications that are currently available to combat the disease. The spike receptor of SARS-CoV-2 facilitates the viral entry into a host cell and initiation of infection.

In Silico Identification of Potential Inhibitors of ADP-Ribose Phosphatase of SARS-CoV-2 nsP3 by Combining E-Pharmacophore- and Receptor-Based Virtual Screening of Database.

The recently emerged 2019 Novel Coronavirus (SARS-CoV-2) and associated COVID-19 disease cause serious or even fatal respiratory tract infection. Observing the spread, illness and death caused by COVID-19, the World Health Organization (WHO) declared COVID-19 a pandemic. To date, there is no approved therapeutics or effective treatment available to combat the outbreak.

Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach.

A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.

Capacity of various experimental diets to support biomass and reproduction of Perionyx excavatus.

Biomass production and reproduction of a group of four adult Perionyx excaratus were studied in limited supplies of four experimental diets; cowdung alone and its mixtures with straw, bamboo leaf litter or kitchen waste, in order to select a suitable diet medium for vermiculture. P. excavatus showed maximum rate of biomass increase and reproduction in the mixtures with straw and bamboo leaf litter.