Complexes of 1,3-Diisobutyl Thiourea with Copper(I), Zinc(II) and Mercury(II): Their Antioxidant and Antibacterial Evaluation
, Muhammad Said 1, Gul Shazada Khan 3, Mian Gul Syed 1,2, Awal Noor 4, Muhammad Zahoor 5, Riaz Ullah 6 and Ahmed Bari 7Round 1
Reviewer 1 Report
The manuscript entitled: "Complexes of 1,3-diisobutyl thiourea with Copper(I), zinc(II) 2and mercury(II); their antioxidant and antibacterial evaluation" which submitted to Crystals has been reviewed.
Best regards,
Author Response
No Comments, to be addressed.
Reviewer 2 Report
Shahzad et al. reported the synthesis of four new heteroleptic transition metal complexes. These were also tested for their antioxidant and antimicrobial activity. Moreover, two structures were characterized by single-crystal X-ray analysis. In my opinion, the contribution presents results adequate for preliminary studies leading to the exploration of new potential drugs. The work is designed and presented well. However, it needs some minor corrections/improvements:
- In my opinion, X-ray studies should always be supported by molecular structures with ellipsoid representation. It is obvious that sometimes the quality of structures may not be as good as we would like. Anyway, atomic displacement ellipsoids may a be a valuable source of information about a structure.
- The caption of Figure 3 is wrong. The molecular structure is presented in ball and stick representation while in the caption we see "...thermal ellipsoid drawn at 50% probability level,..."
- The authors say that structure of compound 1 "suffers from some sort of disorder". However, as a reader, I do not know whether the whole structure is disordered. Maybe only a fragment of the structure is disordered. Anyway, it should be explained. Especially, in this journal.By the way, the expression "the structure of compound 1 is disordered" should be used instead of "Compound 1 suffer..." (line 104).
- In the structural description of both complexes bond lengths and angles should be accompanied by rmsd values. Especially for disordered structure 1. Moreover, the accuracy of presented values for bond angles in complex 1 is pointless for disordered structure. In this situation, the value should be given as in complex 2 (with respective rmsd's).
- As the publication is intended for the typically crystallographical journal, the results should be presented adequately. The authors show the packing representation of complex 1 but not for complex 2. In my opinion, hydrogen bonds should be better described (maybe geometrical parameters for these should be summarized in a table). In the graphical representation of hydrogen bonds, there should appear labels for atoms participating in interactions.
- As I couldn't get access to original cif files I have a question about residual electron density in complex 2. Could you explain why the highest peak is so high (0.80 e/A3)?
- For data associated with crystal structures, we should refer to structures of relevant compounds not to compound. For example in the caption of table 2 is " Selected bond lengths and angles of compounds 1 and 2", while it should be " Selected bond lengths and angles of structures of 1 and 2". It should be corrected within the manuscript.
In conclusion, the revised manuscript meets the scope of Crystals. I appreciate the novelty and importance of the contribution. However, crystal data representation should be improved for this journal.
Author Response
Shahzad et al. reported the synthesis of four new heteroleptic transition metal complexes. These were also tested for their antioxidant and antimicrobial activity. Moreover, two structures were characterized by single-crystal X-ray analysis. In my opinion, the contribution presents results adequate for preliminary studies leading to the exploration of new potential drugs. The work is designed and presented well. However, it needs some minor corrections/improvements:
- In my opinion, X-ray studies should always be supported by molecular structures with ellipsoid representation. It is obvious that sometimes the quality of structures may not be as good as we would like. Anyway, atomic displacement ellipsoids may a be a valuable source of information about a structure.
Author’s Reply
As suggested molecular structures have been replace by ellipsoids.
2. The caption of Figure 3 is wrong. The molecular structure is presented in ball and stick representation while in the caption we see "...thermal ellipsoid drawn at 50% probability level,..."
Author’s Reply
Ball and stick representation of the molecule is changed to ellipsoids
3. The authors say that structure of compound 1 "suffers from some sort of disorder". However, as a reader, I do not know whether the whole structure is disordered. Maybe only a fragment of the structure is disordered. Anyway, it should be explained. Especially, in this journal. By the way, the expression "the structure of compound 1 is disordered" should be used instead of "Compound 1 suffer..." (line 104).
Author’s Reply
Only ethyl fragment in the structure of compound 1 shows disorder and has been revised in the text as suggested by the reviewer.
4. In the structural description of both complexes bond lengths and angles should be accompanied by rmsd values. Especially for disordered structure 1. Moreover, the accuracy of presented values for bond angles in complex 1 is pointless for disordered structure. In this situation, the value should be given as in complex 2 (with respective rmsd's).
Author’s Reply
The rmsd values in structural description of compounds 1 and 2 have been added, in line with Table 2.
5. As the publication is intended for the typically crystallographical journal, the results should be presented adequately. The authors show the packing representation of complex 1 but not for complex 2. In my opinion, hydrogen bonds should be better described (may be geometrical parameters for these should be summarized in a table). In the graphical representation of hydrogen bonds, there should appear labels for atoms participating in interactions.
Author’s Reply
In compounds 1 and 2 there is no hydrogen bonding as we normally extract a table from CIF with the help of publCIF software, therefor I on behalf of my coauthors request the reviewer to relax this condition.
6. As I couldn't get access to original cif files I have a question about residual electron density in complex 2. Could you explain why the highest peak is so high (0.80 e/A3)?
Author’s Reply
There is might some disorder in the structure, however, the displacement ellipsoid plot of the 2 looks good and is an indication that the reflection data are of high quality.
7. For data associated with crystal structures, we should refer to structures of relevant compounds not to compound. For example, in the caption of table 2 is " Selected bond lengths and angles of compounds 1 and 2", while it should be " Selected bond lengths and angles of structures of 1 and 2". It should be corrected within the manuscript.
Author’s Reply
Corrected as suggested.
In conclusion, the revised manuscript meets the scope of Crystals. I appreciate the novelty and importance of the contribution. However, crystal data representation should be improved for this journal.
Thank you for encouraged remarks and valuable input
Reviewer 3 Report
The manuscript crystals-1326254 has the bacic scientific requirements-protocols for accepting it's publication in 'crystals' journal. However major corrections are necessary it's final status.
A. The authors are necessary to change the order of the chapters in the text e.g
! Introduction
2.Experimental
a.General and srectroscopy, b.Synthesis of compounds 1-4,
c.Determination of antioxidant potentials, d.Antibacterial activity
3.X-Ray structure of compound 1 and compound 2
4.Free radical scavenging axtivity of complexes 1-4
5.Antibacterial activityu
6.Concvlusion
7.Supplementary information
B. It's necessary the prase : "Error! reference source not found ! " to be deleted from the text. What is the purpose of this terminology in the manuscript?
C.Why the references 36, 38 are omitted in the text?
Author Response
The manuscript crystals-1326254 has the bacic scientific requirements-protocols for accepting it's publication in 'crystals' journal. However major corrections are necessary it's final status.
- The authors are necessary to change the order of the chapters in the text e.g
! Introduction
2.Experimental
a.General and srectroscopy, b.Synthesis of compounds 1-4,
c.Determination of antioxidant potentials, d.Antibacterial activity
3.X-Ray structure of compound 1 and compound 2
4.Free radical scavenging axtivity of complexes 1-4
5.Antibacterial activityu
6.Concvlusion
7.Supplementary information
Authors Reply
All the titles rearranged as suggested, with slight change, that is the numbering scheme of titles and subtitles. All the topics have been arranged in accordance with a recently published article in the journal.
- It's necessary the prase : "Error! reference source not found ! " to be deleted from the text. What is the purpose of this terminology in the manuscript?
Authors Reply
It is a software issue, it happened during formatting the file by the editorial office according to journal policy. All the references are accordingly corrected.
C.Why the references 36, 38 are omitted in the text?
Authors Reply
They are not omitted, please, see Line 121, page 3, in original file. In revised file these numbers are changed to 45, 46, on page 5, line 195, under subheading “Structural Description of Complex 1”
Round 2
Reviewer 3 Report
The revised manuscript (crystals-1326254) satisfies the requirements of the journal and can be published without corrections.
