In silico analysis of RNA-dependent RNA polymerase of the SARS-CoV-2 and therapeutic potential of existing antiviral drugs.

The continued sustained threat of the SARS-CoV-2 virus world-wide, urgently calls for far-reaching effective therapeutic strategies for treating this emerging infection. Accordingly, this study explores mode of action and therapeutic potential of existing antiviral drugs. Multiple sequence alignment and phylogenetic analyses indicate that the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 was mutable and similar to bat coronavirus RaTG13.

Analysis of the American Society of Anesthesiologists Physical Status Scale Reliability in Anaesthesia Practice: An Observational Study.

Objective: Anaesthesiologists use the American Society of Anesthesiologists physical status (ASA PS) classification to assess patients' overall health. The primary objective of this study was to predict the prognostic value regarding peri-operative variables until discharge from hospital and post-operative outcomes. The secondary objective was to evaluate the inter-rater agreement of the ASA scores assigned at the outpatient department (OPD) vs.

Exceedingly Fast, Direct Access to Dihydroisoquinolino[1,2- b]quinazolinones through a Ruthenium(II)-Catalyzed Redox-Neutral C-H Allylation/Hydroamination Cascade.

A ruthenium(II)-catalyzed redox-neutral synthesis of dihydroisoquinoline-fused quinazolinone derivatives has been accomplished through the merger of C-H activation and alkene difunctionalization using quinazolinone as an inherent directing group. This intermolecular reaction proceeds rapidly and is complete within 10 min, providing the annulation product in high yields without any stoichiometric metal oxidant. Mechanistically, this tandem reaction proceeds through directed ortho C-H allylation followed by hydroamination with the proximal -CONH group, to furnish 6-methyl-5,6-dihydro-8 H-isoquinolino[1,2- b]quinazolin-8-ones in a single operation.

Highly functionalized piperidines: Free radical scavenging, anticancer activity, DNA interaction and correlation with biological activity.

Twenty-five piperidines were studied as potential radical scavengers and antitumor agents. Quantitative interaction of compounds with ctDNA using spectroscopic techniques was also evaluated. Our results demonstrate that the evaluated piperidines possesses different abilities to scavenge the radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) and the anion radical superoxide (O).

Ligand-Promoted γ-C(sp)-H Arylation and Unsymmetrical Diarylation to Access Unnatural Amino Acid Derivatives.

A palladium(II)-catalyzed arylation of a γ-C(sp)-H bond of protected amino acid is explored. The monoarylation is promoted by the commercially available, inexpensive phenanthroline ligand, and toxic silver salt is replaced by earth-abundant Mn(III)acetate. Subsequently, a hitherto unknown unsymmetrical diarylation at the γ-position is accomplished under the modified reaction conditions.

Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires.

The present study employs the method of atomistic simulation to estimate the thermal stress experienced by Si/Ge and Ge/Si, ultrathin, core/shell nanowires with fixed ends. The underlying technique involves the computation of Young's modulus and the linear coefficient of thermal expansion through separate simulations. These two material parameters are combined to obtain the thermal stress on the nanowires.

2-[4-(Piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidin-2-yl]phenol.

In the title compound, C22H21N3O2, the pyrimidine ring is essentially planar [maximum deviation = 0.018 (2) Å] and forms dihedral angles of 22.70 (8) and 0.

Ethyl 2,6-bis-(4-chloro-phen-yl)-4-(4-fluoro-anilino)-1-(4-fluoro-phen-yl)-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

In the title compound, C32H26Cl2F2N2O2, the tetra-hydro-pyridine ring adopts a distorted boat conformation. The chlorophenyl rings are inclined to one another by 55.2 (1)°, while for the fluorophenyl rings the dihedral angle is 80.

Ethyl 2,6-bis-(4-chloro-phen-yl)-4-(4-methyl-anilino)-1-(4-methyl-phen-yl)-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

In the title mol-ecule, C34H32Cl2N2O2, the tetra-hydro-pyridine ring adopts a distorted boat conformation and both 4-chloro-phenyl substituents are in axial positions. An intra-molecular N-H⋯O hydrogen bond is formed by the amino group and carbonyl O atom. In the crystal, weak C-H⋯Cl inter-actions link the mol-ecules into chains along [010].

Methyl 4-(4-fluoro-anilino)-1,2,6-tris-(4-fluoro-phen-yl)-1,2,5,6-tetra-hydro-pyri-dine-3-carboxyl-ate.

In the title mol-ecule, C31H24F4N2O2, the tetra-hydro-pyridine ring adopts a distorted boat conformation. An intra-molecular N-H⋯O hydrogen bond is formed by the amino group and ccarboxyl C=O atom. The crystal structure features weak C-H⋯F and C-H⋯O inter-actions.

Ethyl 4-anilino-2,6-bis-(4-fluoro-phen-yl)-1-phenyl-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

In the title compound, C(32)H(28)F(2)N(2)O(2), the tetra-hydro-pyridine ring adopts a distorted boat conformation. The two fluoro-phenyl groups are attached to the tetra-hydro-pyridine ring in a trans orientation. The dihedral angle between the planes of the fluoro-substituted rings is 57.