Ionic liquid-assisted synthesis of dihydropyrimidin(thi)one Biginelli adducts and investigation of their mechanism of urease inhibition

Abstract

Three out of twenty-six synthesized Biginelli adducts were identified as potent competitive urease inhibitors.

The new psychoactive substances 25H-NBOMe and 25H-NBOH induce abnormal development in the zebrafish embryo and interact in the DNA major groove

“…All of the DNA structure was selected (70 Å), and the ligands were docked using the Astex Statistical Potential (ASP) algorithm ( Lozano Untiveros et al, 2019 , Passos et al, 2020 , Santana et al, 2019 ). Finally, the optimal binding poses were selected for analysis and were chosen as the initial conformation for molecular dynamics (MD) simulations performed at 100 ns using the GROMACS® software program ( Braga et al, 2019 , Roque Marques et al, 2019 ). The interaction poses were visualized by using the UCSF Chimera software program.…”

“…The interaction poses were visualized by using the UCSF Chimera software program. The RMSD values during the simulation were calculated employing GROMACS®, and RMSD plots were generated using the Xmgrace® software program ( Braga et al, 2019 ).…”

Synthesis and Biological Evaluation of Dithiobisacetamides as Novel Urease Inhibitors

“…The reported conformation limiting reagents are generally divided into two types: covalent and non-covalent inhibitors. Inhibitors such as catechol, [3] Michael acceptors, [11] allicin, [12] and benzisoselenazoles [13] covalently interact with the SH group of cysteine residue (Cys321 for H. pylori urease) on the mobile flap, and inhibitors such as quercetin, [14] disulfiram, [15] omeprazole, [16] and arylthioureas [17] non-covalently interact with cysteine (Cys321) or histidine (His322 for H. pylori urease) residue on the mobile flap.…”

Solvothermal Synthesis of Multiple Dihydropyrimidinones at a Time as Inhibitors of Eg5

“…Recently, a large number of optimized procedures have been reported, such as microwave-assisted synthesis ( Scheme 1 A) [ 15 , 16 , 17 ], solid phase synthesis ( Scheme 1 B) [ 18 ] and ultrasound-assisted synthesis ( Scheme 1 C) [ 19 ]. However, each method has certain restrictions with regard to scope and reaction conditions, for example costs of synthesis, unrecoverable catalysts, strong acidic conditions, used of toxic organic solvents, long reaction times, low yields and difficult work up [ 20 , 21 , 22 , 23 ].…”