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Paper Information

Journal:   RESEARCH IN PHARMACEUTICAL SCIENCES (RPS)   MAY 2016 , Volume 11 , Number 3; Page(s) 250 To 258.
 
Paper: 

IDENTIFICATION OF NOVEL BACTERIAL DNA GYRASE INHIBITORS: ANIN SILICO STUDY

 
 
Author(s):  RAHIMI HAMZEH, NAJAFI ALI*, ESLAMI HABIB, NEGAHDARI BABAK, MOOSAZADEH MOGHADDAM MEHRDAD
 
* MOLECULAR BIOLOGY RESEARCH CENTER, BAQIYATALLAH UNIVERSITY OF MEDICAL SCIENCES, TEHRAN, I.R. IRAN
 
Abstract: 

Owing to essential role in bacterial survival, DNA gyrase has been exploited as a validated drug target.
However, rapidly emerging resistance to gyrase-targeted drugs such as widely utilized fluoroquinolones reveals the necessity to develop novel compounds with new mechanism of actions against this enzyme. Here, an attempt has been made to identify new drug-like molecules for Shigella flexneri DNA gyrase inhibition throughin silico approaches. The structural similarity search was carried out using the natural product simocyclinone D8, a unique gyrase inhibitor, to virtually screen ZINC database. A total of 11830 retrieved hits were further screened for selection of high-affinity compounds by implementing molecular docking followed by investigation of druggability according to Lipinski's rule, biological activity and physiochemical properties. Among the hits initially identified, three molecules were then confirmed to have reasonable gyrase-binding affinity and to follow Lipinski's rule. Based on these in silico findings, three compounds with different chemical structures from previously identified gyrase inhibitors were proposed as potential candidates for the treatment of fluoroquinolone-resistant strains and deserve further investigations.

 
Keyword(s): DNA GYRASE INHIBITOR, STRUCTURAL SIMILARITY, MOLECULAR DOCKING, SHIGELLA FLEXNERI, SIMOCYCLINONE D8
 
 
References: 
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Click to Cite.
APA: Copy

RAHIMI, H., & NAJAFI, A., & ESLAMI, H., & NEGAHDARI, B., & MOOSAZADEH MOGHADDAM, M. (2016). IDENTIFICATION OF NOVEL BACTERIAL DNA GYRASE INHIBITORS: ANIN SILICO STUDY. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), 11(3), 250-258. https://www.sid.ir/en/journal/ViewPaper.aspx?id=507730



Vancouver: Copy

RAHIMI HAMZEH, NAJAFI ALI, ESLAMI HABIB, NEGAHDARI BABAK, MOOSAZADEH MOGHADDAM MEHRDAD. IDENTIFICATION OF NOVEL BACTERIAL DNA GYRASE INHIBITORS: ANIN SILICO STUDY. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS). 2016 [cited 2021May13];11(3):250-258. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=507730



IEEE: Copy

RAHIMI, H., NAJAFI, A., ESLAMI, H., NEGAHDARI, B., MOOSAZADEH MOGHADDAM, M., 2016. IDENTIFICATION OF NOVEL BACTERIAL DNA GYRASE INHIBITORS: ANIN SILICO STUDY. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), [online] 11(3), pp.250-258. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=507730.



 
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