Scorciapino Mariano Andrea, Picci Giacomo, Quesada Roberto, Lippolis Vito, Caltagirone Claudia
Department of Chemical and Geological Sciences, Cittadella Universitaria di Monserrato, University of Cagliari-S.P. 8 km 0,700, I-09042 Monserrato, Italy.
Departmento de Quìmica, Universidad de Burgos, 09001 Burgos, Spain.
Membranes (Basel). 2022 Mar 3;12(3):292. doi: 10.3390/membranes12030292.
Impressive work has been completed in recent decades on the transmembrane anion transport capability of small synthetic transporters from many different structural classes. However, very few predicting models have been proposed for the fast screening of compound libraries before spending time and resources on the laboratory bench for their synthesis. In this work, a new approach is presented which aims at describing the transport process by taking all the steps into explicit consideration, and includes all possible experiment-derived parameters. The algorithm is able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping calculation time affordable, the final goal is the curve-fitting of real experimental data-so, to obtain both an analysis and a predictive tool. The role and the relative weight of the different parameters is discussed and the agreement with the literature is shown by using the simulations of a virtual benchmark case. The fitting of real experimental curves is also shown for two transporters of different structural type.
近几十年来，在许多不同结构类型的小型合成转运体的跨膜阴离子转运能力方面已经完成了令人瞩目的工作。然而，在花费时间和资源在实验室合成化合物库之前，很少有预测模型被提出来用于快速筛选化合物库。在这项工作中，提出了一种新方法，该方法旨在通过明确考虑所有步骤来描述转运过程，并包括所有可能从实验得出的参数。该算法能够模拟用脂质囊泡进行的宏观实验，以评估遵循非电生单转运机制的合成转运体的离子转运能力。在保持计算时间可控的同时，最终目标是对实际实验数据进行曲线拟合，从而获得一种分析和预测工具。讨论了不同参数的作用和相对权重，并通过虚拟基准案例的模拟展示了与文献的一致性。还展示了对两种不同结构类型转运体的实际实验曲线的拟合情况。
