Gomes André M M, Costa Paulo J, Machuqueiro Miguel
BioISI - Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, Lisboa, 1749-016, Portugal.
Faculdade de Farmácia, Universidade de Lisboa, Lisboa, Portugal.
BBA Adv. 2023 Aug 16;4:100099. doi: 10.1016/j.bbadva.2023.100099. eCollection 2023.
Several factors affect the passive membrane permeation of small molecules, including size, charge, pH, or the presence of specific chemical groups. Understanding these features is paramount to identifying or designing drug candidates with optimal ADMET properties and this can be achieved through experimental/knowledge-based methodologies or using computational approaches. Empirical methods often lack detailed information about the underlying molecular mechanism. In contrast, Molecular Dynamics-based approaches are a powerful strategy, providing an atomistic description of this process. This technique is continuously growing, featuring new related methodologies. In this work, the recent advances in this research area will be discussed.
有几个因素会影响小分子的被动膜渗透，包括大小、电荷、pH值或特定化学基团的存在。了解这些特性对于识别或设计具有最佳ADMET特性的候选药物至关重要，这可以通过基于实验/知识的方法或使用计算方法来实现。经验方法往往缺乏关于潜在分子机制的详细信息。相比之下，基于分子动力学的方法是一种强大的策略，能够对这一过程进行原子层面的描述。这项技术在不断发展，有新的相关方法不断涌现。在这项工作中，将讨论该研究领域的最新进展。
