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Inventi Impact: Molecular Modeling

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  • Inventi:pmm/18502/16
    Synthesis, In-Vitro Antibacterial, Antifungal, and Molecular Modeling of Potent Anti-microbial\nAgents with a Combined Pyrazole and Thiophene Pharmacophore
    01-Jan-1970 Research 2016 : January - March
    Yahia Nasser Mabkhot, Nahed Ahmed Kaal, Seham Alterary, Salim S Al-Showiman, Assem Barakat, Hazem A Ghabbour, Wolfgang Frey

    Ethyl 5-acetyl-4-methyl-2-(phenylamino)thiophene-3-carboxylate (2) and there derivatives 3a-c, 4, 6a-c and 9a-f were synthesized. The structure of compound 2 was deduced by 1H-NMR, 13C-NMR, FT-IR, MS, microanalysis, and single-crystal X-ray crystallography. The compound crystallized in the monoclinic system, with space group P21/c and cell coordinates a = 8.5752(16) ��, b = 21.046(4) ��, c = 8.2941(12) ��, �² = 101.131(6)�°, V = 1468.7(4) ��3, and Z = 4. Compounds 2, 3a-c, 4, 5a-c and 9a-f were subjected into in vitro antimicrobial activity tests. Compounds 3a and 3c were more potent than standard drug amphotericin B, showing MIC values of 23.8 �± 0.42 and 24.3 �± 0.68, respectively, against Aspergillus fumigatus while the standard drug MIC was 23.7 �± 0.1. Compound 3c was also more potent (MIC 24.8 �± 0.64) than the standard drug amphotericin B (MIC 19.7 �± 0.2) against Syncephalastrum racemosum. Compounds 4 and 9f also showed promising anti-microbial activity. Molecular modeling was performed for the most active compounds.

    How to Cite this Article
    CC Compliant Citation: Mabkhot, Yahia Nasser, et al., \"Synthesis, In-Vitro Antibacterial, Antifungal, and Molecular Modeling of Potent Anti-\nMicrobial Agents with a Combined Pyrazole and Thiophene Pharmacophore.\" Molecules 20.5 (2015): 8712-8729, doi:10.3390/\nmolecules20058712, (http://creativecommons.org/licenses/by/4.0/).
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