Molecular Docking Study of 6 - substituted 2 - aminobenzothiazole derivatives as anticonvulsant agents .
نویسندگان
چکیده
Molecular docking studies were carried out against γ-amino butyric acid (GABA) molecular target using Molegro Virtual Docker v 5.0 to accomplish preliminary confirmation of the observed in-vivo anticonvulsant activity. Docking studies have shown that the title compound interact and bind efficiently with 1OHY subunits of γ-amino butyric acid (GABA) enzyme which resulted in anticonvulsant activity. The quantitative assessment after docking procedure was made on the basis of Mol dock scores, re rank scores and hydrogen bond. Compound BSC-05 (6methyl-[3-(3,4-dihydroxyphenyl)-prop-2-eneamido] benzothiazole) showed good binding interaction with mol dock score -84.236, re rank score -54.993 and hydrogen bond -8.414 which was close to the reference drug phenytoin.
منابع مشابه
Synthesis of Some Benzofuran Derivatives Containing Pyrimidine Moiety as Potent Antimicrobial Agents
In this investigation, the synthesis of 2-substituted pyrimidines by the reaction of benzofuranchalcones (3a-d) with urea, thiourea and guanidine hydrochloride was reported. The structuresof title compounds (4a-d), (5a-d) and (6a-d) were established on the basis of analyticaland spectral data. The synthesized compounds were screened for antimicrobial activityand molecular docking studies. Some ...
متن کاملNovel derivatives of phthalimide with potent anticonvulsant activity in PTZ and MES seizure models
Objective(s): Phthalimide-based derivatives have anticonvulsant activity like as phenytoin by inhibition of sodium channel. In our previously research we mentioned about some phthalimide derivatives as potent anticonvulsant agents. Materials and Methods: Fourteen analogs of 2-substituted phthalimide pharmacophore were synthesized and then were evaluated for the anticonvulsant activities in pent...
متن کامل2-Aminobenzothiazole derivatives: search for new antifungal agents.
A new series of 6-substituted 2-aminobenzothiazole derivatives were synthesized and screened in vitro as potential antimicrobials. Almost all the compounds showed antifungal activity. In particular, compounds 1n,o, designed on the basis of molecular modeling studies, were the best of the series, showing MIC values of 4-8 μg/mL against Candida albicans, Candida parapsilosis and Candida tropicali...
متن کاملSynthesis of Some Benzofuran Derivatives Containing Pyrimidine Moiety as Potent Antimicrobial Agents
In this investigation, the synthesis of 2-substituted pyrimidines by the reaction of benzofuranchalcones (3a-d) with urea, thiourea and guanidine hydrochloride was reported. The structuresof title compounds (4a-d), (5a-d) and (6a-d) were established on the basis of analyticaland spectral data. The synthesized compounds were screened for antimicrobial activityand molecular docking studies. Some ...
متن کاملMolecular docking studies on xanthohumol derivatives as novel anticancer agents
A set of Xanthohumol derivatives were selected and molecular docking studies of these compounds on thioredoxin reductase were conducted. Based on new structural patterns using in silico-screening study, new potent lead compounds were designed. The results due to validated docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, Val44 and Gly132 are the main a...
متن کامل