For example, a similar docking analysis of binding of 6-hydroxyflavon, a noncompetitive inhibitor of cytochrome P-450 2C9, indicates that it binds to the same allosteric regulatory site as warfarin, an important drug for treatment of blood clotting.
The work presented here includes a molecular docking analysis of the structure affinity relationship (SAR) between the receptor ATP-binding pocket and both the benzyl-desmethylated derivative of A-804598 and compound EFB.
In this study, a molecular docking analysis of the structures of more than 127,000 organic compounds contained in the National Cancer Institute database was performed to find and score molecules that are complementary to ALR2.
In parallel, we present an in silico docking analysis of three Smac-mimetics to the BIR3 domain of cIAP1, providing general considerations for the development of high affinity lead compounds targeting three members of the IAP family.
In order to identify a new class of potent Cdc7 inhibitors, we generated a putative pharmacophore model based on in silico docking analysis of a known inhibitor with Cdc7 homology model.
It is known that the docking analysis of descriptors provides a qualitative representation of ligand and protein interactions in the QSAR model, even though the selection of docked conformations is often complicated due to its sensitivity to the scoring function.
Molecular docking analysis of the benzyl-desmethylated version of A-804598 and of EFB indicated that subtle structural modifications in the periphery of the A-804598 scaffold are not predicted to impact the affinity to the target's ATP-binding pocket [8], thus offering the possibility of attaching a fluorine-18 label to the externally oriented phenolic ring of A-804598.
Interestingly, the molecular docking analysis of DARPin 23.2 revealed a similar CD4 interaction regarding the gp120 theoretical anchoring motif.
In silico docking analysis of the variant displays a dramatic conformational shift of cholecalciferol in the ligand binding pocket in comparison to the docked analysis of cholecalciferol with wild-type hVDR.
Based on molecular docking analysis of earlier results, we designed a series of 2,5-disubstituted furans/pyrroles (5a h) as HIV-1 entry inhibitors.
