Potential Material Basis of Yupingfeng Powder for the Prevention and Treatment of 2019 Novel Coronavirus Pneumonia: A Study Involving Molecular Docking and Molecular Dynamic Simulation Technology

Table 3

The binding energy of key active compounds in Yupingfeng powder and 2019 ncov 3CL Hydrolase.

Target ID	Compounds	Structure	PubChem CID	CAS number	Docking score (kcal/mol)	Combination type
3CLpro	Kaempferol		5280863	520-18-3	-7.75	Hydrogen bonds,; Hydrophobic interactive
3CLpro	Quercetin		5280343	117-39-5	-7.47	Hydrogen bonds,; Hydrophobic interactive
3CLpro	Wogonin		5281703	632-85-9	-7.92	Hydrogen bonds,; Hydrophobic interactive

Note: Binding energy function [9–11]: . ∆Gbind: binding energy function; C_lipo-lipo: the energy sum of the hydrophobic interaction; C_{hbond-neuto-neut}: neutral hydrogen bond interactions; C_{hbond-charged-charged}: the energy sum of charged hydrogen bond interactions; C_{max-metal-ion}: the energy sum of the coordination action of metal ions; C_rotb H_rotb: rotational bond energy; C_polar-phobV_polar-phob: polar interaction; C_coulE_coul: electrostatic interaction; C_vdWE_vdW: Van der Waals force; solvationerms: solvation energy.