Screening of lipid-lowering chemical constituents in Shuang Dan capsule based on target protein
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Yiyuan Tao, Yanjiao Qi
Shuang Dan capsule is widely used in the market to reduce blood lipids. Literature studies have shown that its active ingredients Salvia miltiorrhiza, Cortex moutan can play a role in clearing heat and cooling blood, promoting blood circulation and removing blood stasis, but the pharmacological basis of Salvia miltiorrhiza and Cortex moutan and the mechanism of action has not been clarified. The study used molecular docking technology to virtually screen the main active small molecule compounds in Salvia miltiorrhiza and Cortex moutan, and selected cholesterol ester transfer protein (4F2A), human pancreatic lipase (1LPB) and HMG-CoA reductase (1HWI) as target proteins. Using 0SF, BOG and 115 as ligand small molecules, molecular docking, screening small molecules with compounding score higher than the threshold and binding ability, analyzing the interaction between the components and the target, and finally determining the highest score and binding energy. The lowest of the three classes of small molecules, they may be the most effective component of blood lipids in Shuang Dan capsule. Through the molecular docking technology, the understanding of the mechanism of Shuang Dan capsule's blood lipid lowering provides a theoretical basis for the structural transformation and deep research and development of hypolipidemic drugs.
Molecular docking, virtual screening; Shuang Dan capsule, Hypolipidemic, Salvia miltiorrhiza, Cortex moutan