Review Reports

Round 1

Reviewer 1 Report

The manuscript reports results of research on structure of the active nanocomplex of iodine-containing drug FS-1.

The manuscript brings interesting information though the authors should correct several flaws before publishing.

1.  References are double-numbered.
2.  Authors should provide the basis set of the calculation method and justify the choice of this method.
3.  The article lacks any evidence for the formation of hydrogen bonds. For example, geometrical parameters should be given.
4.  UV spectroscopy is not described in the "Materials and Methods" section. How did the authors get the data in Figure 5?
5.  The quality of the figures is not entirely satisfactory, some are stretched. In Figure 3, the number of contacts does not match the description in the text (line 220). It is necessary to check the figures captions. Why are the hydrogen atoms labeled as "small" balls?
6.  It should be specified which spectroscopy the authors have in mind: UV or IR (for example, line 169).
7.  It is not entirely clear what bond the amide (?) forms with the oxygen atom (lines 199-200).
8.  The authors mention "anti-coronavirus activity" (Conclusion, line 333), but this is not reported in the text. Besides, correct spelling is "coronavirus".
9.  The typos should be corrected: lines 20 (method), 179, 228, 239, 242, 243, 250, and the text should be cleaned in general.

Overall, the manuscript is clear and competent. Several misprints and grammatical errors can be found by more careful reading.

The results are worth to be published in Quantum Reports; however, there are several points that the authors have to address before a final recommendation for acceptation can be made. 

Author Response

The choice of the calculation method has been substantiated. Figure have been improved. Geometrical parameters for complex I and II have been specified in the text. The UV spectroscopy method is described in the Materials and Methods Section. Grammatical errors in the text have been eliminated. The authors woul like to thank the reviewer for helofull coments.

Reviewer 2 Report

The Authors have approach to the ionic nanostructure complex of the FS-1 drug contains nanocomplexes of α-dextrin with a size of ~40-48Å. Based on good agreement UV spectrum of the model structure and experimental spectrum of FS-1 drug the structure of the active nanocomplex FS-1 is proposed.

The manuscript deserves to publish in Quantum Reports after a minor correction. I would like to suggest introducing changes before publishing in Quantum Reports.

The authors should revise in the manuscript as the following points:

1. Why the Authors used B3PW91 method? What was the functional base used? Whether another method was taken into account? Are there any links to the previous experimental data?
2. Please attach in supplementary materials cartesian coordinates of the optimized structures.
3. Please complete conclusions to combine theoretical work with future or proven experimental work.

Author Response

The choice of the calculation method has been substantiated. The Cartesian coordinates of the optimized structures are given in the appendix. The authors would like to thank the reviewer for helpful comments.

 

Round 2

Reviewer 1 Report

Since the manuscript was modified according to reviewer's comments , it can be published in its present form.

However, Appendix A should be placed in Supplementary Material.