作为抗微生物药物的类固醇:生物评估和分子对接研究
M Merlani1, N Nadaraia1, N Barbakadze1
1TSMU I, Kutateladze Institute of Pharmacochemistry, Tbilisi, Georgia.
SAR and QSAR in environmental research
|February 5, 2024
概括
计算机辅助预测确定了31种类固醇衍生物中的抗菌活性. 实验测试证实了这些预测,其中一种化合物显示出对细菌和真菌的显著生物膜减少.
科学领域:
- 药理学和药物化学 药理学和药物化学
- 计算机化药物发现技术
背景情况:
- 制药剂往往表现出多种生物活性,使得全面的实验测试是不可行的.
- 计算机辅助预测提供了一种有效的方法来确定候选药物的有前途的生物测试.
研究的目的:
- 预测和实验验证31种类固醇衍生物的抗菌活性.
- 研究这些化合物对细菌和真菌生物膜形成的影响.
主要方法:
- 通过在线软件被用于生物活动的计算预测.
- 微稀释方法用于实验验证抗微生物活性.
- 使用*P. aeruginosa*和*C. albicans*进行了生物膜形成试验.
主要成果:
- 对31种类固醇衍生物的抗菌活性计算预测得到了实验证实.
- 化合物11显示,P. aeruginosa*和C. albicans*生物膜的形成显著减少 (42.26%在MIC).
- 化合物11的生物膜抑制活性与可纳的活性相当.
结论:
- 像PASS在线这样的计算方法对于优先考虑抗菌查的化合物是有价值的.
- 类固醇衍生物显示出作为抗菌剂的潜力,特别是在抑制生物膜形成方面.
- 化合物11需要进一步调查其抗生物膜特性.
更多相关视频
07:50Author Spotlight: Scalable Drug Screening Protocol for Efficient Discovery of M. abscessus Treatments
Published on: October 25, 2024
1.7K
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
1.1K
相关概念视频
Drug Biotransformation: Overview
3.7K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
3.7K
Microorganisms in Medicine and Therapeutics
1.4K
Microorganisms play a fundamental role in vaccine development, gene therapy, and therapeutic production. Their biological properties are harnessed to advance medicine and public health. Beyond immunization, microorganisms contribute to gut health, antibiotic synthesis, and genetic disease treatment.Live Attenuated and Inactivated VaccinesLive attenuated vaccines, such as the measles, mumps, and rubella (MMR) vaccine, utilize weakened forms of pathogens to closely resemble natural infections.
1.4K
Chemical Agents for Microbial Control
1.7K
Chemicals play important roles in controlling microbial growth by targeting microbial structures and functions as sanitizers, antiseptics, disinfectants, and sterilants.Alcohols are commonly used sanitizers, effectively disrupting lipid membranes, which compromises cell integrity. They are also used as antiseptics and disinfectants due to their rapid action and versatility.Phenols and their derivatives phenolics , known for denaturing proteins and disrupting cell membranes, are particularly...
1.7K
Antimicrobial Effectiveness
2.3K
The effectiveness of antimicrobial agents depends on various factors influencing their ability to eliminate microbial populations. Larger microbial populations require more time for complete eradication, emphasizing the importance of population size analysis when evaluating antimicrobial efficacy.Microbial resistance to antimicrobial agents varies significantly. Highly resilient microorganisms include endospores, gram-negative bacteria, and non-enveloped viruses, while prions are exceptionally...
2.3K
iChip
108
The cultivation of environmental microorganisms has long been hindered by the inability to replicate complex native conditions in vitro. The isolation chip (iChip) addresses this limitation by facilitating the growth of previously uncultivable microorganisms through in situ incubation. Designed for high-throughput microbial cultivation, the iChip comprises hundreds of microchambers, each capable of housing a single microbial cell. These microchambers are loaded with a mixture of molten agar and...
108
Antifungal Agents
132
Amphotericin B is a broad-spectrum antifungal agent that exploits structural differences between fungal and mammalian cell membranes. Its amphipathic structure—featuring a hydrophobic polyene-lactone ring and a hydrophilic region containing mycosamine and carboxylic acid groups—enables selective binding to ergosterol, a sterol predominantly found in fungal plasma membranes. This selective interaction underlies the drug’s antifungal activity, although weak binding to...
132
