Sentence examples for in silico docking simulations from inspiring English sources

Finally, in silico docking simulations of the representative compounds in the binding sites of the estrogen receptors (ERs) indicated a good binding affinity of the compounds with the ERs, and supported their experimental toxicity against MCF-7 cancer cell lines.

Structure activity relationship (SAR) analysis of common sugar analogs revealed that O-acetylated and N-azido ManNAc derivatives were more refractory against extracellular inactivation by FBS than their butanoylated counterparts consistent with in silico docking simulations of Ac4ManNAc and Bu4ManNAc to human carboxylesterase 1 (hCE1).

We performed the in silico Docking simulations using AutoDock software to achieve high-throughput screening.

In silico docking simulations revealed that 13a, via the p-chlorobenzyl and pentafluorobenzene groups, made favorable contacts with the two adjacent amphipathic pockets.

Support for this idea comes from a mutant P2X2 receptor where suramin can act as a weak partial agonist (Cao et al., 2007) and recent in silico docking simulations at the P2X2 receptor that predicted that suramin-based antagonists bind within the proposed ATP-binding pocket (Wolf et al., 2011).

In silico docking simulation supported binding of 1m (- 7.6 kcal/mol) to the active site of tyrosinase with stronger affinity than kojic acid (- 5.7 kcal/mol).

By using a combination of SPR-based binding studies, photoactive cross-linking methods, an in silico docking simulation and mutational analysis, we have mapped the SE binding site to the 217 223 region of CRT P-domain and identified residues Glu217 and Glu223 as key players.

Figure S2 In silico docking simulation of serotonin with MAO-A.

(A) To validate the in silico docking simulation, we performed this analysis of MAO-A using serotonin, a known substrate.

27 The predicted epitope was further tested by in silico docking simulation to find out whether or not this peptide will bind to the HLA molecules when it will be applied in vivo.

To test the hypothesis that the competitive inhibition of MAO-A by OEE involves the binding of OEE to the active pocket of the enzyme, we performed in silico docking simulation analysis (Goto and Kataoka, 2008; Iwai et al., 2011) using both OEE and OC.