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Thank you for addressing the points raised by the reviewers. After assessing the revised manuscript, I am happy to accept the paper for publication.
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Please address the comments raised by the reviewers, in particular with respect to the experimental design. The suggested citations may be included if you deem them relevant.
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Overall the manuscript is very well structured.
- In the Molecular Docking and pharmacophoric model, some residues are missing in crystallographic structure with PDB coded 5I21and 4J3D. Did the authors add it? In that case, please clarify how they did it.
- What method was used to perform the molecular docking and validate the docking process?
- What control compounds are used? I could not locate one.
'no comment'
'no comment'
no
The research question and the aim are not clearly defined
The novelty of this study is not fully addressed
The article entitled “In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa” This paper looks scientifically sound, and interesting to the readers of Peer J Physical Chemistry. After addressing the few recommendations made in this article. The manuscript may be accepted for publication in this journal. A few minor corrections are suggested:
NA
The article entitled “In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa” This paper looks scientifically sound, and interesting to the readers of Peer J Physical Chemistry. After addressing the few recommendations made in this article. The manuscript may be accepted for publication in this journal. A few minor corrections are suggested:
Manuscript No.: Peer J-2022.
Recommendation: Minor revision.
Comments:
The article entitled “In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa” This paper looks scientifically sound, and interesting to the readers of Peer J Physical Chemistry. After addressing the few recommendations made in this article. The manuscript may be accepted for publication in this journal. A few minor corrections are suggested:
1. The abstract is too long; I ask the authors to shorten it and leave only the most important information.
2. Give the proper reason behind the utility of B3LYP/6-31+G(d,p) and M06-2x. A justification must be provided.
3. To put the study in its state of the art, the authors must update the Introduction section, by recent works found in the literature. Introduction section should be revised. Some references which should be added: https://doi.org/10.1016/j.compbiolchem.2020.107311, DOI:10.1016/j.saa.2013.11.001, https://doi.org/10.1016/j.molstruc.2021.131083, https://doi.org/10.1016/j.jmrt.2019.11.045.
4. Why is the choice of the method employed in this study? Proper citation for the used basis set should be introduce.
5. The abbreviations in the manuscript should be provided with the full name before use, e.g "NBO”, "DFT", etc.
6. How do the author chose different proteins in molecular docking? Explain more and compare the results found with these found in the literature.
7. The manuscript should be thoroughly scrutinized for punctuations/grammatical errors.
Remark: Accept with minor revision
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