Identification of natural products as dual sphingosine kinase-1 and programmed cell-death 1-inhibitors by virtual screening and molecular dynamics simulation

Jin Liu; Huilin Zhao; Lei He; Rilei Yu; Congmin Kang

doi:10.1117/12.2687726

28 August 2023 Identification of natural products as dual sphingosine kinase-1 and programmed cell-death 1-inhibitors by virtual screening and molecular dynamics simulation

Jin Liu, Huilin Zhao, Lei He, Rilei Yu, Congmin Kang

Author Affiliations +

Proceedings Volume 12724, Second International Conference on Biomedical and Intelligent Systems (IC-BIS 2023); 1272405 (2023) https://doi.org/10.1117/12.2687726
Event: Second International Conference on Biomedical and Intelligent Systems (IC-BIS2023), 2023, Xiamen, China

Abstract

Anti-PD-1 have demonstrated significant clinical efficacy in tumor by reversing T-cell dysfunction and exhaustion, therapy enhancing anti-tumoral properties. However, the overall response rate of anti-PD-1 is not high, and responder experience tumor relapse within 2 years. The combination of targeting sphingosine kinase-1 and programmed cell death 1 as a potential therapy way to overcome the problems of immune checkpoint resistance and non-response. Therefore, the primary goal of this study was to discovery natural compounds for dual targeting sphingosine kinase-1 and programmed cell death 1 ligand 1. A natural product database was constructed, and ADMET was used to evaluate natural products for primary screening. Molecular docking and Molecular Mechanics/Generalized Born Surface Area found candidate natural products, three natural products docking conformation were performed 100 ns molecular dynamics simulation. Natural compound 2, 3, 4 have further study value as dual targeting Sphk1 and PD-1 inhibitors.

Citation Download Citation

Jin Liu, Huilin Zhao, Lei He, Rilei Yu, and Congmin Kang "Identification of natural products as dual sphingosine kinase-1 and programmed cell-death 1-inhibitors by virtual screening and molecular dynamics simulation", Proc. SPIE 12724, Second International Conference on Biomedical and Intelligent Systems (IC-BIS 2023), 1272405 (28 August 2023); https://doi.org/10.1117/12.2687726

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