准确的结构信息在理解生物过程和设计药物中起着至关重要的作用。事实上，AlphaFold2 卓越的精度促进了预测分子结构（包括抗体和抗原）的重大进步。这一突破为合理的药物设计铺平了道路，为药物开发领域带来了新的可能性。在这项研究中，根据 AlphaFold2 预测的结构进行分析和人性化。值得注意的是，所得的人源化抗体 h3D5-hIgG1 表现出与 PD-L1 蛋白卓越的结合亲和力。亲本抗体3D5-hIgG1人源化后KD值提高了近7倍。 h3D5-hIgG1 和 3D5-hIgG1 均与表达人 PD-L1 的细胞结合，EC50 值分别为 5.13 和 9.92nM。人源化导致抗体的结合能力增加两倍，与亲本抗体 3D5-hIgG1 相比，h3D5-hIgG1 表现出更优异的性能。此外，h3D5-hIgG1促进T细胞的细胞因子分泌，并显着抑制MC38-hPD-L1肿瘤生长。这项研究凸显了人工智能辅助药物开发的潜力，这将成为未来的一个突出趋势。版权所有 © 2023 Du 和 Huang。

Accurate structural information plays a crucial role in comprehending biological processes and designing drugs. Indeed, the remarkable precision of the AlphaFold2 has facilitated significant advancements in predicting molecular structures, encompassing antibodies and antigens. This breakthrough has paved the way for rational drug design, ushering in new possibilities in the field of pharmaceutical development. Within this study, performing analysis and humanization guided by the structures predicted by AlphaFold2. Notably, the resulting humanized antibody, h3D5-hIgG1, demonstrated exceptional binding affinity to the PD-L1 protein. The KD value of parental antibody 3D5-hIgG1 was increased by nearly 7 times after humanization. Both h3D5-hIgG1 and 3D5-hIgG1 bound to cells expressing human PD-L1 with EC50 values of 5.13 and 9.92nM, respectively. Humanization resulted in a twofold increase in the binding capacity of the antibody, with h3D5-hIgG1 exhibiting superior performance compared to the parental antibody 3D5-hIgG1. Furthermore, h3D5-hIgG1 promoted cytokine secretion of T cells, and significantly suppressed MC38-hPD-L1 tumor growth. This study highlights the potential for artificial intelligence-assisted drug development, which is poised to become a prominent trend in the future.Copyright © 2023 Du and Huang.