| Submission to first decision
(The average time from manuscript submission to desk rejection, direct rejection/acceptance or assignment to the first editor) Note: For manuscripts that fully comply with the journal template. However, this timeframe does not apply to manuscripts with formatting or guideline deficiencies. If a manuscript is returned to the authors for corrections, the administrative review process will restart from the re-submission date. |
3 weeks |
|---|---|
| Submission to decision after review (For papers that are sent to review, the average time from submission to receipt of first editor decision) | 6 weeks |
| Submission to final decision (The average time from manuscript submission to the final editorial decision) | 16 weeks |
| Submission to publication (The average time from acceptance to publication. Manuscript published in early view are also included in this calculation) | 24 weeks |
ACTA Pharmaceutica Sciencia
2017 , Vol 55 , Num 1
Molecular Modelling and Activity Analysis of Mycobacterium tuberculosis DNA Gyrase B ATPase Active Site
1 İstanbul Medipol University, School of Pharmacy, 34810, İstanbul, TurkeyDOI : 10.23893/1307-2080.APS.0551 Viewed : 20003 - Downloaded : 6054 Computer-based algorithms and statistical techniques such as receiver operating characteristic (ROC) curves are increasingly used for the design of new ligands. X-ray crystallographic data and homology models allow examining the interactions between ligands and biomacromolecules using different algorithms and techniques. DNA gyrase enzyme inhibition is an alternative approach to clinical antimicrobial therapy for multi-drug resistant Mycobacterium tuberculosis (MT).
In this study, different datasets were created by enriching 1,442,716 compounds using known DNA GyrB ATPase inhibiting molecules. HTVS was performed on a previously designed homology model of MT DNA GyrB ATPase active site and true-positive scores were verified using ROC curves. Furthermore, 11 molecules with high scores were tested for their activity and the compound with the 5-(4-aminophenoxy)-2-(3-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione structure was found to have similar activities to standard novobiocin. Finally, molecular interaction field and distance/interaction probability analyses were performed on the pose to identify new probable active derivatives of this compound.
Keywords : HTVS, ROC curves, Docking, Mycobacterium tuberculosis, DNA Gyrase B ATPase