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In this study, the possible binding mechanism of mercury (Hg) and its species, i.e., HgCl and HgCl2 on activated carbon is investigated using ab initio-based energetic calculations.
Instead, it is important to study the possible binding profile of a given drug to all those proteins to which it is likely to be exposed.
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Docking study presented the possible binding mode between 7b, 7h and the LSD1 active site.
A combination of the saturation transfer difference (STD) spectra and a novel double titration assay followed by NMR was applied to study all of the possible binding modes between albumin and each drug.
Molecular docking studies have inferred the possible binding mode of target compounds against integrase.
Finally, molecular docking studies were performed to predict the possible binding mode of the target compounds.
Molecular modeling studies were accomplished to investigate the possible binding mode of the synthesized twenty bis-pyrimidine Schiff base derivatives targeting the crystal structure of cyclin-dependent kinase 8 using GOLD docking program.
Docking study was also performed to determine the possible binding model.
To explain the possible binding position, the best inhibitor from the present study was docked in the active site of FabG.
Molecular docking study was performed to help us rationalize the obtained results and predict the possible binding mode for our compounds in both LCK and FMS.
Based on our discovery and hypothesis, further studies should focus on the analysis of crystal structure of reverse transcriptase and explore the possible binding site for small RNA.
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