{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Mohd Fahmi MSA"],"funding":["Ministry of Higher Education, Malaysia","National Research Foundation of Korea"],"pagination":["e13685"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9958447"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["9(2)"],"pubmed_abstract":["Epilepsy is the third most common known brain disease worldwide. Several antiepileptic drugs (AEDs) are available to improve seizure control. However, the associated side effects limit their practical use and highlight the ongoing search for safer and effective AEDs. Eighteen newly designed fluorine-containing pyrrolylated chalcones were extensively studied in silico, synthesized, structurally analyzed by X-ray diffraction (XRD), and biologically and toxicologically tested as potential new AEDs in zebrafish epilepsy in vivo models. The results predicted that 3-(3,5-difluorophenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one (compound <b>8</b>) had a good drug-like profile with binding affinity to γ-aminobutyric acid receptor type-A (GABA<sub>A</sub>, -8.0 kcal/mol). This predicted active comp"],"journal":["Heliyon"],"pubmed_title":["In silico studies, X-ray diffraction analysis and biological investigation of fluorinated pyrrolylated-chalcones in zebrafish epilepsy models."],"pmcid":["PMC9958447"],"funding_grant_id":["2020R1A5A8017671","2021R1A2C1008506","FRGS/1/2018/STG01/UPM/02/8"],"pubmed_authors":["Abu Bakar N","Ramli AH","Kim CH","Saleh Hodin NA","Wan Ibrahim WN","Tan YS","Swain P","Mohd Faudzi SM","Mohd Fahmi MSA"],"additional_accession":[]},"is_claimable":false,"name":"In silico studies, X-ray diffraction analysis and biological investigation of fluorinated pyrrolylated-chalcones in zebrafish epilepsy models.","description":"Epilepsy is the third most common known brain disease worldwide. Several antiepileptic drugs (AEDs) are available to improve seizure control. However, the associated side effects limit their practical use and highlight the ongoing search for safer and effective AEDs. Eighteen newly designed fluorine-containing pyrrolylated chalcones were extensively studied in silico, synthesized, structurally analyzed by X-ray diffraction (XRD), and biologically and toxicologically tested as potential new AEDs in zebrafish epilepsy in vivo models. The results predicted that 3-(3,5-difluorophenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one (compound <b>8</b>) had a good drug-like profile with binding affinity to γ-aminobutyric acid receptor type-A (GABA<sub>A</sub>, -8.0 kcal/mol). This predicted active comp","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2026-05-28T19:01:54.898Z","creation":"2025-02-19T00:13:54.028Z"},"accession":"S-EPMC9958447","cross_references":{"pubmed":["36852036"],"doi":["10.1016/j.heliyon.2023.e13685"]}}