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Information Journal Paper

Title

DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER

Pages

  1016-1021

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.

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    APA: Copy

    IMAN, MARYAM, SAADABADI, ATEFEH, & DAVOOD, ASGHAR. (2013). DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, 16(9), 1016-1021. SID. https://sid.ir/paper/629228/en

    Vancouver: Copy

    IMAN MARYAM, SAADABADI ATEFEH, DAVOOD ASGHAR. DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES[Internet]. 2013;16(9):1016-1021. Available from: https://sid.ir/paper/629228/en

    IEEE: Copy

    MARYAM IMAN, ATEFEH SAADABADI, and ASGHAR DAVOOD, “DOCKING STUDIES OF PHTHALIMIDE PHARMACOPHORE AS A SODIUM CHANNEL BLOCKER,” IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, vol. 16, no. 9, pp. 1016–1021, 2013, [Online]. Available: https://sid.ir/paper/629228/en

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