The efficiency of the ligand-building module of ARP/wARP version 6.1 has been assessed through extensive tests on a large variety of protein-ligand complexes from the PDB, as available from the Uppsala Electron Density Server. Ligand building in ARP/wARP involves two main steps: automatic identification of the location of the ligand and the actual construction of its atomic model. The first ste...

Improving the efficiency of drug discovery remains a major focus for the pharmaceutical industry. Toxicity accounts for 90% of withdrawals and major early-stage terminations relate to suboptimal efficacy and safety. Traditional oral drug space is well defined with respect to physicochemical properties and ADMET risks but increased focus on ligand-lipophilicity efficiency, maximizing enthalpy co...

Surface ligand exchange on all-inorganic perovskite nanocrystals of composition CsPbBrI2 reveals improved optoelectronic properties due to strong interactions the nanocrystal with mono-functionalized porphyrin derivatives. The interaction is verified experimentally an array spectroscopic measurements as well computationally by exploiting density functional theory calculations. enhanced current ...

We have designed and synthesized heteroleptic Ru(ii) complexes with a pyridine-benzimidazole ligand (PYBI) for dye-sensitized solar cell (DSSC) applications. The PYBI ligand has major advantages by having the flexibility to introduce appropriate substituents at the four readily available positions through molecular engineering () compared to other ancillary bipyridyl-based ligands. We have subs...

The synthesis and analytical applications of the new heterocyclic ligand are described. The complexation reaction of the ligand with some cations was studied in aqueous methanol at room temperature using the spectrophotometric method. Results revealed that only the absorption spectra of the Fe (III)–ligand complex show a high redshift of the absorption maximum in the aqueous methanol soluti...

The rate-limiting step of some enzymatic reactions is a physical step, i.e. diffusion. The efficiency of such reactions can be improved through an increase in the arrival rate of the substrate molecules, e.g. by a directed passage of substrate (ligand) to active site after its random encounter with the enzyme surface. Herein, we introduce a cellular automata model simulating the ligand passage ...

heterogeneous ziegler-natta and homogeneous metallocene catalysts exhibit greatly different active sitenature in olefin polymerization. in our previous study, it was reported that mgcl2-supported titanocenecatalysts can generate both ziegler-natta-type and metallocene-type active sites according to the type of activators.the dual active site nature of the supported titanocene catalysts was furt...

A difference diffusion-based NMR technique and cold-spray ionization mass spectrometry were employed as a solution-based approach for identifying a ligand binding with a protein receptor. The difference diffusion-based NMR technique, called difference NOE-pumping, can directly detect the ligand interacting with a protein receptor. This technique uses a simple pulse sequence and the diffusion fi...

Objective(s): To investigate the efficiency of a novel series of coumarin derivatives bearing benzoheterocycle moiety as novel cholinesterase inhibitors. Materials and Methods: Different 7-hydroxycoumarin derivatives were synthesized via Pechmann or Knoevenagel condensation and conjugated to different benzoheterocycle (8-hydroxyquinoline, 2-mercaptobenzoxazole or 2-mercaptobenzimidazole) using ...