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  Indian J Med Microbiol
 

Figure 7: Interactive docking prediction of key target proteins and effective components. Note: The 3D structures of key target proteins were obtained from the Protein Data Bank database, and the molecular structures of effective components were predicted by the PubChem Compound database. The docking possibility of key proteins and effective components was predicted by AutoDock software. (A) Molecular structure of androst-4-ene-3,17-dione (ASD). Green indicates C atom; gray indicates H atom; red indicates O atom. (B) Linear 3D structure of FOS–JUN complexes (1FOS). (C) Surface 3D structure of 1FOS. (D) Global graph of molecule docking of 1FOS and ASD. Opaque white indicates 3D model of 1FOS; translucent molecule indicates ASD. (E) Local map of molecular docking model. Translucent molecule indicates ASD ligand. Spheres and secondary structure fragments represent hydrogen bonds or atoms with intimate contact with ASD ligand. Affinity is −7.9 and the interaction sequences between 1FOS and ASD include LYS267, ASN271, DC26 and DT14. 3D: Three-dimensional.

Figure 7: Interactive docking prediction of key target proteins and effective components.
Note: The 3D structures of key target proteins were obtained from the Protein Data Bank database, and the molecular structures of effective components were predicted by the PubChem Compound database. The docking possibility of key proteins and effective components was predicted by AutoDock software. (A) Molecular structure of androst-4-ene-3,17-dione (ASD). Green indicates C atom; gray indicates H atom; red indicates O atom. (B) Linear 3D structure of FOS–JUN complexes (1FOS). (C) Surface 3D structure of 1FOS. (D) Global graph of molecule docking of 1FOS and ASD. Opaque white indicates 3D model of 1FOS; translucent molecule indicates ASD. (E) Local map of molecular docking model. Translucent molecule indicates ASD ligand. Spheres and secondary structure fragments represent hydrogen bonds or atoms with intimate contact with ASD ligand. Affinity is −7.9 and the interaction sequences between 1FOS and ASD include LYS267, ASN271, DC26 and DT14. 3D: Three-dimensional.