Sentence examples for molecular docking mode from inspiring English sources

Compound 17 shared a similar molecular docking mode with MTX and made a critical hydrogen bond and arene-arene interactions via Ala9 and Phe34 amino acid residues, respectively.

Molecular docking solved the binding mode of 1-α1A-adrenoceptor complex.

Second, the results of molecular docking presented the binding mode between BACE-1 and its inhibitors, and molecular dynamic simulations provided the details of the receptor ligand interactions.

To test our hypothesis that the inhibitors bind in the substrate pocket, as suggested by the molecular docking, we tested the mode of inhibition of 11.

The molecular docking showed that the modes of possible interactions involved in the binding are mainly hydrophobic interactions, hydrogen bonding and van der Waals interactions.

Based on the molecular docking results, the binding modes of the chain cyclic peptides in the active center of SHP2 were discussed.

Two-dimensional 1H-1H ROEspectralral data and molecular docking studies showed the modes of penetration of the aromatic rings from the wider rim side into the β-CD cavity.

Investigation of the putative binding mode by molecular docking studies of the most active compounds ergosterol peroxide (2) and ganodermanontriol (13) enabled insight into the binding mode, which revealed crucial hydrogen bond interactions between the contemplated structure and Arg331 of the nuclear receptor backbone.

Molecular docking studies predict the binding mode and the interactions between the ligand and the receptor protein.

Two research groups recently utilized such in silico techniques by employing 3D molecular docking to study the binding mode abacavir with HLA-B*57 01 HLA-B*57 01zepine with HLand*15:02.

The molecular docking studies showed putative binding mode of the derivatives and their significant interactions with cyclin-dependent kinase-8 as prospective agents against colon cancer.