Lipid membranes work as barriers, which leads to inevitable drug-membrane interactions in vivo. These interactions affect the pharmacokinetic properties of drugs, such as their diffusion, transport, distribution, and accumulation inside the membrane. Furthermore, these interactions also affect their pharmacodynamic properties with respect to both therapeutic and toxic effects. Experimental membrane models have been used to perform in vitro assessment of the effects of drugs on the biophysical properties of membranes by employing different experimental techniques. In in silico studies, molecular dynamics simulations have been used to provide new insights at an atomistic level, which enables the study of properties that are difficult or even impossible to measure experimentally. Each model and technique has its advantages and disadvantages. Hence, combining different models and techniques is necessary for a more reliable study. In this review, the theoretical backgrounds of these (in vitro and in silico) approaches are presented, followed by a discussion of the pharmacokinetic and pharmacodynamic properties of drugs that are related to their interactions with membranes. All approaches are discussed in parallel to present for a better connection between experimental and simulation studies. Finally, an overview of the molecular dynamics simulation studies used for drug-membrane interactions is provided.

脂质膜可作为屏障，在体内导致不可避免的药物-膜相互作用。这些相互作用影响药物的药代动力学特性，例如它们在膜内的扩散，转运，分布和积累。此外，这些相互作用还影响其在治疗和毒性方面的药效学性质。实验膜模型已用于通过采用不同的实验技术对药物对膜生物物理特性的影响进行体外评估。在计算机研究中，分子动力学模拟已用于提供原子级的新见解，从而使人们能够研究难以或什至不可能通过实验测量的性质。每种模型和技术都有其优点和缺点。因此，结合不同的模型和技术对于更可靠的研究是必要的。在这篇综述中，介绍了这些（体外和计算机模拟）方法的理论背景，然后讨论了与膜相互作用的药物的药代动力学和药效学特性。并行讨论了所有方法，以在实验和仿真研究之间建立更好的联系。最后，提供了用于药物-膜相互作用的分子动力学模拟研究的概述。随后讨论了与膜相互作用的药物的药代动力学和药效学特性。并行讨论了所有方法，以在实验和仿真研究之间建立更好的联系。最后，提供了用于药物-膜相互作用的分子动力学模拟研究的概述。随后讨论了与膜相互作用的药物的药代动力学和药效学特性。并行讨论了所有方法，以在实验和仿真研究之间建立更好的联系。最后，提供了用于药物-膜相互作用的分子动力学模拟研究的概述。