new series of spiroindeno[1,2-b]pyrido[2,3-d]pyrimidine-5,3′-indolines as new urease inhibitors were synthesized by the catalytic procedure in high yield and short reaction time. in this method, biacidic carbon was prepared as a novel heterogeneous acid and was subsequently used as an efficient catalyst in this synthesis. the inhibitory activities of synthesized compounds were tested against ja...

Recovery of the P53 tumor suppressor pathway via small molecule inhibitors of onco-protein MDM2 highlights the critical role of computational methodologies in targeted cancer therapies. Molecular docking programs in particular, have become an essential tool in computer-aided drug design by providing a quantitative ranking of predicted binding geometries of small ligands to macro-molecular targe...

BACKGROUND Small-molecule docking is an important tool in studying receptor-ligand interactions and in identifying potential drug candidates. Previously, we developed a software tool (DOVIS) to perform large-scale virtual screening of small molecules in parallel on Linux clusters, using AutoDock 3.05 as the docking engine. DOVIS enables the seamless screening of millions of compounds on high-pe...

Autodock and its various variants are widely utilized docking approaches, which adopt optimization methods as search algorithms for flexible ligand virtual screening. However, many of them have their limitations, such poor accuracy dockings with highly ligands low efficiency. In this paper, a multi-swarm algorithm integrated environment is proposed to design high-performance high-efficiency pro...

Bacterium Pseudomonas aeruginosa is a human opportunistic pathogen. It can cause infection of immunocompromised people or people suffering from cystic fibrosis, which is often fatal. Bacterial colonization of human tissues is mediated by interaction of bacterial surface proteins – lectins – with cellular surface carbohydrates. PA-IIL is Pseudomonas aeruginosa tetrameric lectin, which contains t...

A wide variety of structureand ligand-based virtual screening approaches have been developed that aim at finding potential leads to initiate drug discovery efforts. Since each method has its strengths and weakness, combining the outcome of different structureand ligandbased approaches can be expected to decrease the number of false positive predictions. However, a reliable fusion of information...