PONE-D-24-10951Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivativesPLOS ONE

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Reviewers' comments:

Reviewer's Responses to Questions

Comments to the Author

1. Is the manuscript technically sound, and do the data support the conclusions?

The manuscript must describe a technically sound piece of scientific research with data that supports the conclusions. Experiments must have been conducted rigorously, with appropriate controls, replication, and sample sizes. The conclusions must be drawn appropriately based on the data presented.

Reviewer #1: Yes

Reviewer #2: Yes

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2. Has the statistical analysis been performed appropriately and rigorously?

Reviewer #1: Yes

Reviewer #2: Yes

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3. Have the authors made all data underlying the findings in their manuscript fully available?

The PLOS Data policy requires authors to make all data underlying the findings described in their manuscript fully available without restriction, with rare exception (please refer to the Data Availability Statement in the manuscript PDF file). The data should be provided as part of the manuscript or its supporting information, or deposited to a public repository. For example, in addition to summary statistics, the data points behind means, medians and variance measures should be available. If there are restrictions on publicly sharing data—e.g. participant privacy or use of data from a third party—those must be specified.

Reviewer #1: Yes

Reviewer #2: Yes

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4. Is the manuscript presented in an intelligible fashion and written in standard English?

PLOS ONE does not copyedit accepted manuscripts, so the language in submitted articles must be clear, correct, and unambiguous. Any typographical or grammatical errors should be corrected at revision, so please note any specific errors here.

Reviewer #1: Yes

Reviewer #2: Yes

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5. Review Comments to the Author

Please use the space provided to explain your answers to the questions above. You may also include additional comments for the author, including concerns about dual publication, research ethics, or publication ethics. (Please upload your review as an attachment if it exceeds 20,000 characters)

Reviewer #1: Comments on PONE-D-24-10951

Overall, this regular manuscript entitled “Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives" for PLOS One by Abchir et al. is well written. However, the manuscript needs substantial revision in order to appreciate the quality before it can be considered for publication.

Comments:

1-Give a list of abbreviations.

2-The abstract should provide a concise summary of the key findings of the study.

3- Introduction section should be enriched by adding information on glucosidase inhibitors.

4-Why did the author choose the targeted alpha-glucosidase inhibitors? Give your appropriate reasons separately.

5- How do authors validate the protein? Should be added Ramachandran plot.

6. Figures 3 and 4 must be improved and modified for easily readable with resolution.

7- The discussion part is poor and must be refined and added with relevant work.

8- The conclusion part is not good to separate and indicates your goal of the study clearly.

9- The following literature is recommended to be cited in the manuscript:

https://doi.org/10.1371/journal.pone.0273256

https://doi.org/10.1016/j.molstruc.2024.137930

https://doi.org/10.1016/j.jsps.2023.101804

https://doi.org/10.1080/07391102.2023.2258404

https://doi.org/10.3390/molecules26227016

10- Many typo mistakes are there, check them thoroughly.

11-In the manuscript, there are also grammatical errors. Grammatical and punctuation errors must be corrected. Examine the manuscript thoroughly and improve the English language.

My Opinion: Minor revision.

Reviewer #2: In this manuscript authors have performed virtual screening of 81,197 molecules to discover novel alpha-glucosidase inhibitors. Various insilico techniques have been used for virtual screening. The insilico studies without supporting invitro/invivo data have its limitations. In such cases previous supporting literature should be discussed precisely with proper citation. Following are my recommendations that needs to be included in revise manuscript with proper citation.

Introduction needs to be revised. The importance of insilico studies, drug repurposing, virtual screening techniques etc needs to be discussed with proper references. Following articles might be useful for this can include with proper citation.

https://doi.org/10.1007/978-981-99-1316-9_11

https://doi.org/10.1201/9781003347705-5/

Addition of bioactivity prediction also provide important information for hypothesis of target mechanism predictions with proper citation. Following article may helpful.

DOI: https://doi.org/10.3897/folmed.61.e47965

Author should include limitations of computational studies for that following article may helpful and should be included with proper citation.

https://doi.org/10.1016/B978-0-323-90608-1.00006-X

https://doi.org/10.1016/j.drudis.2020.07.005

The importance of virtual screening in drug discovery should be discussed with the examples of studies with proper citation for that that following article may helpful to author and should be included with proper citation. Critical revision needed in discussion portion.

https://doi.org/10.1007/s42250-023-00611-9

https://doi.org/10.3390%2Fbiom11121877

https://doi.org/10.1007/s13205-023-03912-5

https://doi.org/10.1080/10799893.2020.1800734

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Reviewer #1: No

Reviewer #2: No

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Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives

PONE-D-24-10951R1

Dear Dr. Chtita,

We’re pleased to inform you that your manuscript has been judged scientifically suitable for publication and will be formally accepted for publication once it meets all outstanding technical requirements.

Within one week, you’ll receive an e-mail detailing the required amendments. When these have been addressed, you’ll receive a formal acceptance letter and your manuscript will be scheduled for publication.

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Kind regards,

Mahmood Ahmed

Academic Editor

PLOS ONE

Additional Editor Comments (optional):

Reviewers' comments:

Reviewer's Responses to Questions

Comments to the Author

1. If the authors have adequately addressed your comments raised in a previous round of review and you feel that this manuscript is now acceptable for publication, you may indicate that here to bypass the “Comments to the Author” section, enter your conflict of interest statement in the “Confidential to Editor” section, and submit your "Accept" recommendation.

Reviewer #1: All comments have been addressed

Reviewer #2: All comments have been addressed

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2. Is the manuscript technically sound, and do the data support the conclusions?

The manuscript must describe a technically sound piece of scientific research with data that supports the conclusions. Experiments must have been conducted rigorously, with appropriate controls, replication, and sample sizes. The conclusions must be drawn appropriately based on the data presented.

Reviewer #1: Yes

Reviewer #2: Yes

**********

3. Has the statistical analysis been performed appropriately and rigorously?

Reviewer #1: Yes

Reviewer #2: Yes

**********

4. Have the authors made all data underlying the findings in their manuscript fully available?

The PLOS Data policy requires authors to make all data underlying the findings described in their manuscript fully available without restriction, with rare exception (please refer to the Data Availability Statement in the manuscript PDF file). The data should be provided as part of the manuscript or its supporting information, or deposited to a public repository. For example, in addition to summary statistics, the data points behind means, medians and variance measures should be available. If there are restrictions on publicly sharing data—e.g. participant privacy or use of data from a third party—those must be specified.

Reviewer #1: Yes

Reviewer #2: Yes

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5. Is the manuscript presented in an intelligible fashion and written in standard English?

PLOS ONE does not copyedit accepted manuscripts, so the language in submitted articles must be clear, correct, and unambiguous. Any typographical or grammatical errors should be corrected at revision, so please note any specific errors here.

Reviewer #1: Yes

Reviewer #2: Yes

**********

6. Review Comments to the Author

Please use the space provided to explain your answers to the questions above. You may also include additional comments for the author, including concerns about dual publication, research ethics, or publication ethics. (Please upload your review as an attachment if it exceeds 20,000 characters)

Reviewer #1: I have gone through the Abchir et al revised manuscript and read it carefully and found that the authors were tried to respond to all comments. There are sufficient data which is reflected for publication in the “PLOS ONE” in suitably. So, I recommend to Accept this manuscript.

Reviewer #2: Authors have incorporated all the changes in revised manuscript. The justification and resolution of comments have been done up to the mark. I recommend to accept it for publication.

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7. PLOS authors have the option to publish the peer review history of their article (what does this mean?). If published, this will include your full peer review and any attached files.

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Do you want your identity to be public for this peer review? For information about this choice, including consent withdrawal, please see our Privacy Policy.

Reviewer #1: No

Reviewer #2: No

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