We report a combined quantum mechanical/molecular mechanical (QM/MM) study of the effect of mutations of the Phe434 residue in the active site of cyclohexanone monooxygenase (CHMO) on its enantioselectivity toward 4-hydroxycyclohexanone. In terms of our previously established model of the enzymatic Baeyer-Villiger reaction, enantioselectivity is governed by the preference toward the equatorial ...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) based methods were used to study the anomeric effects (AE), Stereoelectronic interactions, dipole-dipole interactions on the conformational properties of 1-Fluoro-N, N-dimethylmethanamine (1) and phosphorus (2) and arsenic (3) analogues.Moreover, relationships between stability of the anti-conformations of 1-Fluoro-N, N-dimethylme...

BACKGROUND There is a dearth of treatment options for community-acquired and nosocomial Pseudomonas infections due to several rapidly emerging multidrug resistant phenotypes, which show resistance even to combination therapy. As an alternative, developing selective promiscuous hybrid compounds for simultaneous modulation of multiple targets is highly appreciated because it is difficult for the ...

A new N-heterocyclic carbene (NHC)-catalyzed strategy for the regioselective monoesterification of isosorbide (IS) at either endo (5-OH) or exo (2-OH) position is described. Site-selective acylation proceeds under oxidative conditions in presence a quinone oxidant using aldehydes as mild acylating agents. Experimental evidences suggest role stereoelectronic features acyl azolium salt intermedia...