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Molecular Docking and Antimicrobial Evaluation of Some Novel Pyrano[2,3-C] Pyrazole Derivatives | ||
| Trends in Pharmaceutical Sciences | ||
| مقاله 7، دوره 6، شماره 2، شهریور 2020، صفحه 113-120 اصل مقاله (672.73 K) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.30476/tips.2020.86489.1051 | ||
| نویسندگان | ||
| Leila Emami1؛ Leila Zamani2؛ Razieh Sabet1؛ Kamiar Zomorodian3؛ Zahra Rezaei4؛ Zeinab Faghih2؛ Yeganeh Shahbazi1؛ Soghra Khabnadideh* | ||
| 1Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz,Iran. | ||
| 2Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran. | ||
| 3Basic Sciences in Infectious Diseases Research Center and Department of Medical Mycology and Parasitology, Shiraz University of Medical Sciences, Shiraz, Iran | ||
| 4Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran. | ||
| چکیده | ||
| The extensive use of antifungal drugs and their resistance against fungal infections have led to develop novel antimicrobial compounds. In this research, 14 new pyranopyrazole compounds (D1-D14) which were synthesized before, screened for antimicrobial activity. These compounds consist of a pyranopyrazole scaffold with a phenyl substitution at the 4-position of the pyran ring. Antimicrobial evaluation of the above compounds were investigated against different species of fungi, gram positive and gram negative bacteria by broth micro dilution methods as recommended by CLSI. The specific binding mode or the binding orientation of the compounds to CYP51 active site, have been also performed by molecular modeling investigations. Our results implies that some of our compounds possess desirable inhibitory activity against the tested microorganisms. Our docking study results also showed that the binding free energy values of the compounds are in agreement with the corresponding experimental activity values. By comparison the relationship between chemical structures and biological activities revealed that the presence of a withdrawing substituent at4-position of phenyl group at para position of the pyran ring enhance the antimicrobial activity. | ||
| کلیدواژه‌ها | ||
| Pyranopyrazoles؛ Antifungal؛ Antibacterial, Molecular docking | ||
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