The hemostatic molecular mechanism of Sanguisorbae Radix's pharmacological active components based on HSA: Spectroscopic investigations, molecular docking and dynamics simulation

被引：5

作者：

Xu, Fei ^{[1
,3
,4
]}

Shen, YuQing ^{[2
]}

Pan, ZhiQiang ^{[4
]}

Zhou, Xuan ^{[7
]}

Gu, Wei ^{[3
,4
,5
]}

Dong, Jie ^{[3
,4
]}

Yin, Shaoping ^{[3
,4
]}

Liu, ShengJin ^{[1
,4
]}

Xu, Ming ^{[6
]}

Chen, Baoduan ^{[4
]}

机构：

[1] Nanjing Univ Chinese Med, Jangsu Kan Pharmaceut Co Ltd, Natl Key Lab Technol Chinese Med Pharmaceut Proc C, Nanjing 210023, Peoples R China

[2] Second Peoples Hosp Taizhou City, Taizhou 225500, Peoples R China

[3] Nanjing Univ Chinese Med, Jiangsu Prov Engn Res Ctr TCM External Medicat Dev, Nanjing 210023, Peoples R China

[4] Nanjing Univ Chinese Med, Sch Pharm, Nanjing 210023, Peoples R China

[5] Jiangsu Key Lab Chinese Med Proc, Nanjing 210023, Peoples R China

[6] Jiangsu Sunan Pharmaceut Grp Co Ltd, Zhenjiang 212400, Peoples R China

[7] Nanjing Univ Chinese Med, Sch Elderly Care Serv & Management, Nanjing 210023, Peoples R China

来源：

HELIYON | 2024年 / 10卷 / 17期

关键词：

Sanguisorbae Radix phenolic acid; Haemostasis; HSA; Multi-spectroscopy; Molecular simulation; HUMAN SERUM-ALBUMIN; BINDING; ACID; PROTEIN; DRUG; SITE;

D O I：

10.1016/j.heliyon.2024.e37020

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页数：22

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