M Merlani, N Nadaraia, N Barbakadze, L Amiranashvili, M Kakhabrishvili, A Petrou, T Carević, J Glamočlija, A Geronikaki
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引用次数: 0
摘要
大多数药剂都具有几种甚至多种生物活性。显然，即使对一种化合物进行数千种生物活性的测试，实际上也是一项不合理的任务。因此，计算机辅助预测是为特定化合物选择最有前景的生物测定方法的首选。利用 PASS 在线软件，我们确定了 31 种甾体衍生物的可能抗菌活性。通过微稀释法对受测化合物的抗菌活性进行的实验测试证实了计算预测结果。此外，我们还研究了铜绿假单胞菌和白僵菌生物膜的形成。在受试化合物的 MIC 值下，化合物 11 的生物膜减少了 42.26%。该百分比低于酮康唑，但非常接近其活性。
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies.
Most of pharmaceutical agents display several or even many biological activities. It is obvious that testing even one compound for thousands of biological activities is a practically not reasonable task. Therefore, computer-aided prediction is the method of choice for the selection of the most promising bioassays for particular compounds. Using PASS Online software, we determined the probable antimicrobial activity of the 31 steroid derivatives. Experimental testing of the antimicrobial activity of the tested compounds by microdilution method confirmed the computational predictions. Furthermore, P. aeruginosa and C. albicans biofilm formation was investigated. Compound 11 showed a biofilm reduction by 42.26% at the MIC of the tested compound. The percentages are lower than ketoconazole, but very close to its activity.
期刊介绍：
SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.
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