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通过基于结构的虚拟查和分子动力学模拟研究,通过Bacillus coagulans中识别潜在的RapJ命中,作为化途径诱导者候选者

Seyedeh Habibeh Mirmajidi¹, Cambyz Irajie¹, Amir Savardashtaki¹

¹Department of Medical Biotechnology, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran.

Journal of molecular modeling

|July 18, 2023

概括

研究人员确定了可能激活Bacillus coagulans Sporulation的化合物. 甲基在稳定RapJ酶方面表现最有前途,这对化途径至关重要,尽管需要实验验证.

科学领域:

微生物学微生物学
生物化学生物化学
计算生物学计算生物学

背景情况:

凝血菌是一种形成子的益生菌,由于其稳定性和耐药性,具有工业重要性.
化是一种由环境压力引发的生存机制,由Spo0A酸化调节.
包括RapJ在内的RapJ酶间接抑制Spo0A,并由五蛋白自然调节.

研究的目的:

识别能够抑制RapJ的新型化合物,从而诱导Bacillus coagulans中的分泌途径.
通过操纵细菌分泌物来探索潜在的治疗或工业应用.

主要方法:

基于结构的虚拟查被用于识别潜在的RapJ抑制剂.
用分子动力学 (MD) 模拟来分析已识别的化合物的结合相互作用和稳定性.
进行了分子对接,键分析和无约束能量计算.

主要成果:

几种新型化合物,包括tandutinib,infigratinib,sitravatinib,linifanib,epertinib,surufatinib和acarbose,被确定为潜在的RapJ抑制剂.
甲糖表现出最高的结合亲和力和稳定性,与RapJ活性部位形成稳定的键.
这项研究强调了阿卡尔为进一步实验验证的有希望的候选物.

结论:

阿卡尔是RapJ酶的非常合适的打击物,可能会诱导Bacillus coagulans中的分泌途径.
这些已识别的化合物为开发控制细菌分泌的策略提供了一个起点.
进一步的实验验证对于确认这些计算发现的有效性至关重要.

关键词:

巴西勒斯凝血菌 (Bacillus coagulans) 是一种分子对接是分子对接.分子动力学模拟模型益生菌是一种益生菌.拉普杰酶 (RapJ) 是一种酶.它们的分泌和分泌.

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Gene Regulation During Sporulation

Gene Regulation During Sporulation

Sporulation is a complex developmental process that allows certain Gram-positive bacteria, such as Bacillus subtilis and Clostridium species, to survive extreme environmental conditions. This process is tightly regulated by a series of signaling cascades and transcriptional controls, ensuring the formation of a highly resistant endospore.Sporulation is triggered by unfavorable conditions, such as nutrient depletion, and is governed by a phosphorelay system. One of the sensor kinases, such as...