Fig. 10

Molecular docking of the four hub biomarkers and drug small molecules. A Site1 of protein CD3G can dock to drug ZINC000085537014 (Cobicistat). There are hydrogen bonding interactions between the drug molecule and amino acid residues LYS-32, VAL-33, ASN-77, TYR-101, MET-103, CYS-107, GLU-109 of protein CD3G. Docking score: − 8.91646957. B Site1 of protein CORO1A can dock to drug ZINC000008214629 (Nonoxynol-9) with hydrogen bonding interactions between the drug molecule and amino acid residues ASP-36, ARG-225 of protein CORO1A. Docking score: − 12.3709917. C Site3 of protein FCGR2A can dock to drug ZINC000085537014 (Cobicistat) with hydrogen bonding interactions between the drug molecule and amino acid residues LEU-45, ASP-113, LEU-131, GLU-132, GLU-137 of protein FCGR2A. Docking score: − 9.60169411. D Site1 of protein GZMH can dock to drug ZINC000008214629 (Nonoxynol-9) with hydrogen bonding interaction between drug molecule and amino acid residue ARG-48 of protein GZMH. Docking score: − 10.4395981