title: Synthesis of Pyrazole-Thiobarbituric Acid Derivatives: Antimicrobial Activity and Docking Studies.
abstract: A one-pot reaction was described that results in various pyrazole-thiobarbituric acid derivatives as new pharmacophore agents. These new heterocycles were synthesized in high yields with a broad substrate scope under mild reaction conditions in water mediated by NHEt₂. The molecular structures of the synthesized compounds were assigned based on different spectroscopic techniques. The new compounds were evaluated for their antibacterial and antifungal activity. Compounds4hand4lwere the most active compounds againstC. albicanswith MIC = 4 µg/L. Compound4cexhibited the best activity againstS. aureusandE. faecaliswith MIC = 16 µg/L. However, compounds4land4owere the most active againstB. subtiliswith MIC = 16 µg/L. Molecular docking studies for the final compounds and standard drugs were performed using the OpenEye program.
authors.affiliation: Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Al-Azhar University, Assuit 71524, Egypt. yaseenorganic@yahoo.com.
authors.forename: Yaseen A M M
authors.initials: YA
authors.lastname: Elshaier
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. ambarakat@ksu.edu.sa.|Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia, Alexandria 21321, Egypt. ambarakat@ksu.edu.sa.
authors.forename: Assem
authors.initials: A
authors.lastname: Barakat
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. b.m.s.m@hotmail.com.
authors.forename: Bander M
authors.initials: BM
authors.lastname: Al-Qahtany
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. amajid@ksu.edu.sa.
authors.forename: Abdullah Mohammed
authors.initials: AM
authors.lastname: Al-Majid
authors.affiliation: Microbiology and Immunology Department, Faculty of Pharmacy, Al-Azhar University, Cairo 11884, Egypt. malagamy@ksu.edu.sa.|Division of Microbiology, Pharmaceutics Department, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia. malagamy@ksu.edu.sa.
authors.forename: Mohamed H
authors.initials: MH
authors.lastname: Al-Agamy
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D002176:Candida albicans / Q000187:drug effects / Q000472:pathogenicity; D006801:Humans; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D011720:Pyrazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D013211:Staphylococcus aureus / Q000187:drug effects / Q000472:pathogenicity; D013858:Thiobarbiturates / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000900:Anti-Bacterial Agents; D000935:Antifungal Agents; D011720:Pyrazoles; D013858:Thiobarbiturates; C031280:pyrazole; C029684:thiobarbituric acid
keywords: antimicrobial activity; pyrazole; thiobarbituric acid