The hemostatic molecular mechanism of Sanguisorbae Radix's pharmacological active components based on HSA: Spectroscopic investigations, molecular docking and dynamics simulation
Fei Xu,
YuQing Shen,
ZhiQiang Pan,
Xuan Zhou,
Wei Gu,
Jie Dong,
Shaoping Yin,
ShengJin Liu,
Ming Xu,
Baoduan Chen
Affiliations
Fei Xu
National Key Laboratory on Technologies for Chinese Medicine Pharmaceutical Process Control and Intelligent Manufacture, Nanjing University of Chinese Medicine/Jangsu Kanion Pharmaceutical Co., Ltd., Nanjing, 210023, China; Jiangsu Provincial Engineering Research Center of TCM External Medication Development and Application, Nanjing University of Chinese Medicine, Nanjing, 210023, China; School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China; Corresponding author. School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China.
YuQing Shen
The Second People's Hospital of Taizhou City, Taizhou, 225500, China
ZhiQiang Pan
School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China
Xuan Zhou
School of Elderly Care Services and Management, Nanjing University of Chinese Medicine, 210023, China
Wei Gu
Jiangsu Provincial Engineering Research Center of TCM External Medication Development and Application, Nanjing University of Chinese Medicine, Nanjing, 210023, China; School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China; Jiangsu Key Laboratory of Chinese Medicine Processing, Nanjing, 210023, China
Jie Dong
Jiangsu Provincial Engineering Research Center of TCM External Medication Development and Application, Nanjing University of Chinese Medicine, Nanjing, 210023, China; School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China
Shaoping Yin
Jiangsu Provincial Engineering Research Center of TCM External Medication Development and Application, Nanjing University of Chinese Medicine, Nanjing, 210023, China; School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China
ShengJin Liu
National Key Laboratory on Technologies for Chinese Medicine Pharmaceutical Process Control and Intelligent Manufacture, Nanjing University of Chinese Medicine/Jangsu Kanion Pharmaceutical Co., Ltd., Nanjing, 210023, China; School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China; Corresponding author. National Key Laboratory on Technologies for Chinese Medicine Pharmaceutical Process Control and Intelligent Manufacture, Nanjing University of Chinese Medicine/Jangsu Kanion Pharmaceutical Co., Ltd., Nanjing, 210023, China.
Ming Xu
Jiangsu Sunan Pharmaceutical Group Co., Ltd., Zhenjiang, 212400, China
Baoduan Chen
School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China
The interactions between human serum albumin (HSA) and the hemostatic components of the Chinese medicine Sanguisorbae Radix (SR), specifically phenolic acid compounds such as caffeic acid (CA), ferulic acid (FA) and their 1:1 mixture (1:1) were studied to investigate the molecular mechanism underlying the hemostatic effect of SR. Network pharmacology combined with the experimental and computational data revealed that HSA is one of the hemostatic targets to SR phenolic acids. SDS-PAGE and multi-spectroscopy demonstrated that the phenolic acids bind to the Sudlow site I on HSA, altering its structure and influencing its migration velocity. There is an observed synergistic effect upon the mixture of CA and FA. Quantum chemistry, molecular docking, and molecular dynamics simulations indicate that the binding of phenolic acids to HSA is stable, and variations in binding efficiency are associated with the hydrophobicity of the substituent at the C3 position of the side chain, and also, the key amino acids and functional groups for hemostasis of SR were identified, along with the active sites that contribute to the synergistic enhancement by phenolic acids.