Computer‐Aided Discovery of Potent Broad‐Spectrum Vaccine Adjuvants

Author:

Ma Juan12,Wang Shenqing3,Zhao Chuanfang14,Yan Xiliang3,Ren Quanzhong15,Dong Zheng12,Qiu Jiahuang12,Liu Yin6,Shan Qing'e17,Xu Ming12,Yan Bing3,Liu Sijin127ORCID

Affiliation:

1. State Key Laboratory of Environmental Chemistry and Ecotoxicology Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Beijing 100085 P. R. China

2. School of Environmental Sciences University of Chinese Academy of Sciences Beijing 100049 P. R. China

3. Institute of Environmental Research at Greater Bays Key Laboratory for Water Quality and Conservation of the Pearl River Delta Ministry of Education Guangzhou University Guangzhou 510006 P. R. China

4. School of Chemical Sciences University of Chinese Academy of Sciences Beijing 100049 P. R. China

5. Department of toxicology and sanitary chemistry School of public health Capital Medical University Beijing 100069 P. R. China

6. School of Environment Hangzhou Institute for Advanced Study University of Chinese Academy of Sciences Hangzhou 330106 P. R. China

7. Medical Science and Technology Innovation Center Shandong First Medical University & Shandong Academy of Medical Sciences Jinan Shandong 250117 P. R. China

Abstract

AbstractAdjuvants stimulate the immune system to vigorously respond to a vaccine. While current adjuvants such as aluminum salts and oil‐in‐water emulsions have been used for decades, they do not generate broad and long‐lasting responses in many vaccines. Consequently, more potent adjuvants are needed. Here, using computer‐aided molecule design and machine learning, we discovered 2 new, broad‐spectrum adjuvants that can boost vaccine responses. Our library containing 46 toll‐like receptor (TLR)‐targeting agonist ligands were assembled on Au nanoparticles. Comprehensive in vitro, ex vivo and in vivo studies showed both leads promoted dendritic cell activation via multiple TLRs and enhanced antigen presentation to T cells. When used together with tumor‐specific antigens to immunize mice against B16‐OVA melanoma and 4T1‐PD1 breast cancer, both adjuvants unleashed strong immune responses that suppressed tumor growth and lung metastases. Our results show computer‐aided design and screening can rapidly uncover potent adjuvants for tackling waning immunity in current vaccines.

Funder

National Natural Science Foundation of China

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Key Research and Development Program of China

Publisher

Wiley

Subject

General Medicine

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