Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In the HIV-1 capsid protein (CA), such a process takes place in the uncoating and recruitment of the virion and is catalyzed by cyclophilin A (CypA). Here, we use metadynamics simulations to investigate the isomerization of CA's model substrate HAGPIA in water and in its t...

The skeletal isomerisation of n-butenes to isobutene has been carried out over ferrierite catalysts (Si/Al ~ 15) containing different acid sites distribution and different amount of defects. The zeolite crystals were synthesised under hydrothermal conditions in fluoride medium in the absence of alkaline cations by using suitable combinations of structure directing agents. Template-driven low de...

The first SeO(2) induced (Z)-selective allylic alcohol formation of dialkyl alkylidenesuccinates has been demonstrated to accomplish one-step syntheses of several essential butenolides and fused butenolides via an unusual E- to Z- carbon-carbon double bond isomerisation followed by the lactonization pathway. The observed regio- and stereoselective SeO(2) allylic oxidation protocol has also been...

Analogues of glycolipids from Spingomonadacaece with O- and S- and SO2-linkages have been prepared using chelation induced anomerisation promoted by TiCl4. Included are examples of the anomerisation of intermediates with O- and S-glycosidic linkages as well as isomerisation of β-thioglycuronic acids (β-glycosyl thiols). The β-O-glucuronide and β-O-galacturonide precursors were efficiently prepa...

Herein, we report the synthesis, separation and characterisation of the E- and Z-isomers of dipyrrolyldiphenylethene to study their emission behaviour in the aggregation state and solid state. The E-isomer showed pronounced aggregation induced emission (AIE) whereas the Z-isomer showed crystallization induced emission (CIE). The present study explains that the emission behaviour (AIE/CIE) is de...

A synthetic method for the preparation of 1,8-dihydroindeno[2,1-b]pyrroles and pyrrol-2-yl methanols in an enantioselective manner that relies on chiral gold(I)-catalysed reactions β-amino-1,4-enynols is described. divergence product selectivity was achieved by exploiting electrostatic interactions between counteranion metal catalyst substrate. With a gold(I) complex containing N-triflyl phosph...