Sentence examples for binding at the active from inspiring English sources

The optimization step led to a new set of compounds with both improved binding at the active site and estimated activities.

However, while binding at the active state of D2-receptors, aripiprazole shows 30% agonistic activity compared to dopamine [ 34].

Pharmacophore is the 3D orientation and spatial arrangement of functional groups that are critical for binding at the active site cavity.

Starting from a hit compound having an IC50 of 42 μM, the most potent compound synthesized showed a 10-fold increase in inhibitory activity and 10-fold selectivity with respect to ALR1, and structure activity relationships of the designed compounds were in agreement with the proposed mode of binding at the active site.

Besides this, various chemical features determine whether or not a binding at the active site can take place.

They do not compete with agonists for binding at the active site.

Molecular docking studies identified the orientation and binding interactions at the active site of Akt1 and DNA.

The generated pharmacophore (AADHR.33) from 3D-QSAR study was used for screening of drug like compounds from ZINC database, where ZINC15056464 and ZINC83292944 showed potential binding affinities at the active site amino acid residues (LYS67, GLU171, ASP128 and ASP186) of PIM-1 kinase (PDB ID: 4DTK).

Modeling the inhibitor-nAChR complexes by molecular docking studies explained the structure activity relationships observed in vitro, and revealed an intriguing molecular binding mode at the active site of nAChR, which raised the possibility that these analogues may arbitrate their insecticidal activity through a mechanism other than imidacloprid.

Molecular docking studies of most active compound were also carried out in order to know exact binding pattern at the active site of the receptor.

The specific binding energy at the active site (site 1) was −187.40 kcal/mole.