Computer simulation and prediction of spectral and molecular properties of artemisinin

Huiwen Zeng; Yanbin Meng; Liping He; Yong Zhou; Xiaofeng Wang; Wenbo Lan; Wenlu Guo

doi:10.1117/12.3036769

13 July 2024 Computer simulation and prediction of spectral and molecular properties of artemisinin

Huiwen Zeng, Yanbin Meng, Liping He, Yong Zhou, Xiaofeng Wang, Wenbo Lan, Wenlu Guo

Proceedings Volume 13208, Third International Conference on Biomedical and Intelligent Systems (IC-BIS 2024); 1320803 (2024) https://doi.org/10.1117/12.3036769
Event: 3rd International Conference on Biomedical and Intelligent Systems (IC-BIS 2024), 2024, Nanchang, China

Abstract

In order to study the molecular properties and pharmacological activity of artemisinin, computer high performance computing (HPC) and density functional theory (DFT) were used to simulate and calculate the structure of this drug. The microscopic structure characteristics of artemisinin were obtained, the electrostatic potential (ESP) distribution and its infrared spectrum (IR), ultraviolet-visible absorption spectrum (UV) and fluorescence spectra in artemisinin were simulated and predicted. It was concluded that artemisinin could be used for characteristic absorption detection of infrared vibration, and artemisinin could be quantitatively detected by ultraviolet absorption spectrum and molecular fluorescence spectrum. More importantly, it was confirmed that artemisinin molecules required low energy to be activated, and had active molecules of nucleophilic and electrophilic reactions. It was expected to provide reference and guidance for the structural properties of artemisinin and the modification of artemisinin-like drugs molecules.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Huiwen Zeng, Yanbin Meng, Liping He, Yong Zhou, Xiaofeng Wang, Wenbo Lan, and Wenlu Guo "Computer simulation and prediction of spectral and molecular properties of artemisinin", Proc. SPIE 13208, Third International Conference on Biomedical and Intelligent Systems (IC-BIS 2024), 1320803 (13 July 2024); https://doi.org/10.1117/12.3036769

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