基于电荷密度的机器学习揭示了抗微生物的机制原理
Hrushikesh Malshikare1,2, U Deva Priyakumar3, Prathit Chatterjee3
1Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Dr Homi Bhabha Road, Pune 411008, India. d.sengupta.ncl@csir.res.in.
概括
抗微生物 (AMP) 显示出作为抗生素替代品的希望. 这项研究揭示了基于其电荷和结构设计有效AMP的独特物理化学原理.
科学领域:
- 生物化学 生物化学
- 计算生物学 计算生物学
- 药物发现 药物发现 药物发现
背景情况:
- 抗微生物 (AMP) 是传统抗生素的一个有希望的替代品.
- 多样化的AMP的作用机制使得它们的合理设计变得复杂.
- 了解管理AMP活性的物理化学原理对于开发新疗法至关重要.
研究的目的:
- 开发一个静电学分层的计算框架,以揭示AMP活动的关键物理化学原理.
- 在AMP的不同静电模式中识别不同的分子特征.
- 为下一代抗微生物提供设计指南.
主要方法:
- 经过实验验证的AMP根据每残留物的平均电荷进行了分层.
- 分析了基于序列,结构和化学的综合描述符.
- 对于低电荷,中电荷和高电荷AMP群体,确定了不同的分子特征.
主要成果:
- 低电荷/长度AMP利用两组织和结构紧性.
- 中级电荷/长度AMP显示了疏水性和静电性之间的平衡.
- 高电荷AMP采用阴离子吸引力,脂友性和基 anchoring来破坏膜.
- 疏水时刻是所有AMP类的关键因素.
结论:
- 不同的物理化学原理在不同的静电模式中控制AMP活动.
- 该研究提供了关于AMP的结构-活动关系的见解.
- 确定设计准则可以帮助开发选择性和强大的下一代AMP.
相关概念视频
Density and Archimedes' Principle
8.9K
When a lump of clay is dropped into water, it sinks. But if the same lump of clay is molded into the shape of a boat, it starts to float. Because of its shape, the clay boat displaces more water than the lump and experiences a greater buoyant force, even though its mass is the same. The same holds true for steel ships. The average density of an object majorly determines if the object will float. If an object's average density is less than that of the surrounding fluid, it will float. The...
8.9K
Formal Charges
40.5K
In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
40.5K
The Uncertainty Principle
31.9K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
31.9K
Ions and Ionic Charges
79.1K
In ordinary chemical reactions, the nucleus — which contains the protons and neutrons of each atom and thus identifies the element — remains unchanged. Electrons, however, can be added to atoms by transfer from other atoms, lost by transfer to other atoms, or shared with other atoms. The transfer and sharing of electrons among atoms govern the chemistry of the elements. During the formation of some compounds, atoms gain or lose electrons to form electrically charged particles called...
79.1K
Peptide Bonds
83.0K
A peptide bond covalently attaches amino acids through a dehydration reaction. One amino acid's carboxyl group and another amino acid's amino group combine, releasing a water molecule. The resulting bond is the peptide bond. The products that such linkages form are peptides. As more amino acids join this growing chain, the resulting chain is a polypeptide. Each polypeptide has a free amino group at one end. This end has the N-terminal, or the amino-terminal, and the other end has a free...
83.0K
Antimicrobial Effectiveness
994
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...
994


