Sentence examples for molecular docking with from inspiring English sources
In addition, molecular docking with receptor was carried out to explain their different activity from clothianidin.
Further, homology modeling and refinement was performed and the refined modeled structure was used for molecular docking with the immune receptor (TLR-3) present on lymphocyte cells.
The result of molecular docking with EGFR suggested the binding mode of 6e was similar to gefitinib, but different from lapatinib.
Flexible molecular docking with COX-1/COX-2 hashownwn putative binding modes of the designed compounds while the theoretical evaluation of cell permeability based on Lipinski's rule of five has helped rationalize the biological results.
Experimental and predicted binding sites are used in molecular docking with the default and optimized box sizes.
Since we showed that endogenous peptides have a significant impact in the binding mode of drugs with HLA, it is still unclear how the peptide changes conformations in response to different drugs, and this is a clear limitation of molecular docking with rigid peptides.
In vitro DNA binding studies of 1 was investigated by absorption and emission titration methods which revealed that 1 recognizes the minor groove of DNA in accordance with molecular docking studies with the DNA duplex.
AFAL molecular docking, performed with CGN,) revealed that CGN interacts with amino acids Ser129, Ala131, Leu156, Ser172, Asp173, Arg174, Ile130, Glu180, and Ala108 through hydrogen bonds, as described in Table 2. AFAL_CGN interactions show favorable binding energy with E-value −328.430 Kcal·mol−328.430
Molecular docking study with Patchdock server revealed that this peptide could interact with the lipid aliphatic chain of 1-palmitoyl-2-oleoyl-phosphoethanolamine (POPE) bilayer and may linked to membrane distortion as we have reported earlier.
Autodock Vina software22 was used for molecular docking along with Autodock/Vina plugin for PyMOL to set up the simulations.
Further, the active molecules were subjected to molecular docking studies with target enzymes InhA and CYP121.
