The computed FT-IR analysis as well as the 1H and 13C NMR using B3LYP/CC-PVDZ/6-311+G(d, p) method agreed satisfactorily with the experimental results.
4. 3. 2. Third one their binding study: 1. Why did the authors consider Tyrosinase from Bacillus megaterium N205A mutant pdb id 4j6u? As they did not report any enzyme specific inhibition related experiments. Docking is a preliminary experiment. How did the author validate the docking protocol? The authors are suggested using some decoy ligands and calculating the enrichment value in order to justify the docking protocol followed by ALA scan (Alanine scanning) based MD experiments. In addition, authors are suggested to report at list 100ns Molecular dynamics (MD) simulation guided protein-ligand stability report followed by either MM-GB or PB-SA based thermo data analysis. The pdb id 4j6u does not contain any bound ligand. How did the author select the binding site? If a few sets of amino acids were considered to define the binding site, then on what basis they select them? The authors did not report any Tyrosinase enzyme inhibition assay, they are requested to justify Tyrosinase inhibition as the probable mechanism of action for these sets of ligands by providing suitable literature references.