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Start Over Author "Ferrone Marco" Journal bioorganic & medicinal chemistry
7 results on '"Ferrone Marco"'

6. Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method

Author

Zampieri, Daniele, Mamolo, Maria Grazia, Vio, Luciano, Banfi, Elena, Scialino, Giuditta, Fermeglia, Maurizio, Ferrone, Marco, and Pricl, Sabrina

Subjects
*CANDIDIASIS, *CANDIDA albicans, *MYCOBACTERIUM tuberculosis, *MYCOBACTERIAL diseases
Abstract

Abstract: New bis-imidazole derivatives have been synthesized and their antifungal and antimycobacterial activity was determined. Almost all compounds exhibited a moderate to good activity against two clinical isolates of Candida albicans 3038 and Candida glabrata 123. The same compounds showed an interesting killing activity against Mycobacterium tuberculosis H37Rv reference strain. Docking procedures combined with molecular dynamics simulations in the MM/PBSA framework of theory were applied to predict the binding mode of all compounds in the binding pocket of the cytochrome P450 14α-sterol demethylase (14DM) of C. albicans, for which no ligand–protein crystal structure is currently available. The results obtained in silico showed that the active compounds may interact at the active site of protein, and that their binding free energy values are in agreement with the corresponding experimental activity values. [Copyright &y& Elsevier]

Published
2007
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7. Antimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modeling investigations

Author

Giuditta Scialino, Maurizio Fermeglia, Elena Banfi, Daniele Zampieri, Maria Grazia Mamolo, Marco Ferrone, Sabrina Pricl, Luciano Vio, Mamolo, MARIA GRAZIA, Zampieri, Daniele, Vio, Luciano, Fermeglia, Maurizio, Ferrone, Marco, Pricl, Sabrina, Scialino, G, and Banfi, Elena

Subjects
Models, Molecular, Magnetic Resonance Spectroscopy, Molecular model, Stereochemistry, medicine.drug_class, Clinical Biochemistry, Antitubercular Agents, Molecular modeling, Pharmaceutical Science, Antimycobacterial, Biochemistry, Chemical synthesis, Mass Spectrometry, Synthesis, Drug Discovery, medicine, Molecular Biology, Antibacterial agent, chemistry.chemical_classification, Molecular Structure, biology, Biological activity, Organic Chemistry, Active site, Mycobacterium tuberculosis, Sterol, Enzyme, chemistry, biology.protein, Molecular Medicine, Antimycobacterial, Synthesis, Biological activity, Molecular modeling
Abstract

3H-1,3,4-Oxadiazole-2-thione and 3H-1,3,4-oxadiazol-2-one derivatives were synthesized and tested for their in vitro antimycobacterial activity. Oxadiazolone derivatives showed an interesting antimycobacterial activity against the tested strain of Mycobacterium tuberculosis H(37)Rv, whereas the corresponding thione derivatives were devoid of activity. Molecular modeling investigations showed that the active compounds may interact at the active site of the mycobacterial cytochrome P450-dependent sterol 14alpha-demethylase in the sterol biosynthesis pathway and that their binding free energy values are in agreement with their MIC values.

Published
2005

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