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Paper Information

Journal:   IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES   SEPTEMBER 2013 , Volume 16 , Number 9; Page(s) 1016 To 1021.
 
Paper: 

DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER

 
 
Author(s):  IMAN MARYAM, SAADABADI ATEFEH, DAVOOD ASGHAR*
 
* DEPARTMENT OF MEDICINAL CHEMISTRY, BRANCH OF PHARMACEUTICAL SCIENCES, ISLAMIC AZAD UNIVERSITY, TEHRAN, IRAN
 
Abstract: 

Objective(s): Recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. The ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. Therefore, in the present study, a series of 19 compounds of phthalimide pharmacophore possessing a variety of substituents (NO2, NH2, Me, Cl, COOH, MeO) at 2-, 3-, and 4- position of the N-phenyl ring and N- (3-amino-2-methylphenyl) succinimide, were subjected to docking studies in order to inhibit voltage-gated sodium channels.
Materials and Methods: Chemical structures of all compounds were designed using HYPERCHEM program and Conformational studies were performed through semi-empirical molecular orbital calculations method followed by PM3 force field. Total energy gradient calculated as a root mean square (RMS) value, until the RMS gradient was 0.01 kcal mol-1. Among all energy minima conformers, the global minimum of compounds was used in docking calculations. Using a model of the open pore of Na channels, docking study was performed by AUTODOCK4.2 program.
Results: Docking studies have revealed that these types of ligands interacted mainly with II-S6 residues of NaV1.2 through making hydrogen bonds and have additional hydrophobic interactions with domain I, II, III and IV in the channel's inner pore.
Conclusion: These computational studies have displayed that these compounds are capable of inhibiting Na channel, efficiently.

 
Keyword(s): ANTICONVULSANT DOCKING MOLECULAR MODELING NA CHANNEL PHTHALIMIDE
 
 
References: 
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Click to Cite.
APA: Copy

IMAN, M., & SAADABADI, A., & DAVOOD, A. (2013). DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, 16(9), 1016-1021. https://www.sid.ir/en/journal/ViewPaper.aspx?id=405448



Vancouver: Copy

IMAN MARYAM, SAADABADI ATEFEH, DAVOOD ASGHAR. DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES. 2013 [cited 2021May14];16(9):1016-1021. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=405448



IEEE: Copy

IMAN, M., SAADABADI, A., DAVOOD, A., 2013. DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, [online] 16(9), pp.1016-1021. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=405448.



 
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