Sentence examples for molecular docking on from inspiring English sources

The molecules, including the parent compounds were screened for three-dimensional (3D) molecular docking on the crystal structure of topoisomerase IIα (1 bgw for topoisomerase IIα, PDB).

The molecular docking on its own was, as expected owing to M1 protein full-length comparative model, unable to predict the correct quaternary conformation with a root-mean-square deviation (RMSD) for α-carbons similar to random sampling when compared to the 2XNX reference crystal structure (Fig. 3b).

This bicyclic core exhibits two distinctive chemical handles for further elaboration, which allowed us to create a library of morphan-containing compounds by in silico molecular docking on the μ opioid receptor.

Further, molecular docking on cyclooxygenase and in silico ADME-Toxicity prediction studies also supported the experimental biological results and indicated that 6c has a potential to serve as a drug candidate or lead compound for developing novel anti-inflammatory and analgesic therapeutic agent(s) with minimum toxicity on gastric mucosa.

The mechanism of action as anticancer of the synthesized compounds was investigated through molecular docking on the active site of farnesyl transferase and arginine methyltransferase.

We subjected our target compounds to pharmacophore modeling and molecular docking on different target proteins to explore their mode of action.

Using our analysis thus far on the protein under study, we relied on molecular docking to find out the probable ligand.

The results of molecular docking studies on different Kv1.5 inhibitors are in agreement with the published mutagenesis data.

Lindner, M., Sippl, W. & Radwan, A. A. Pharmacophore elucidation and molecular docking studies on 5-phenyl-1- 3-pyridyl -1h-1,2,4-triazole-3-carbox- -ylic acid derivatives as COX-2 inhibitors.

Molecular docking studies on compounds 10 and 33 indicate that these two series of compounds bind at a similar site with substantially different interactions with the EPAC proteins.

In the present study, we have employed 3D-QSAR and molecular docking approach on the novel series of amino-pyrimidine to design potent PknB inhibitors with improved permeability.