Additional file 1 of Six Spain Thymus essential oils composition analysis and their in vitro and in silico study against Streptococcus mutans
Creators: name: Park, Su-Yeon
name: Raka, Rifat Nowshin
name: Hui, Xiu-Li
name: Song, Yang
name: Sun, Jin-Long
name: Xiang, Jie
name: Wang, Juan
name: Jin, Jian-Ming
name: Li, Xu-Kai
name: Xiao, Jun-Song
name: Wu, Hua
Publisher: name: figshare
Year: 2023
Subjects: subject: Biochemistry
subject: Microbiology
subject: FOS: Biological sciences
subject: Genetics
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Developmental Biology

description: Additional file 1: Table S1. Evaluation results of brpA, relA, gtfB, gtfC, gtfD 3D structures. Table S2. Molecular Docking results with interacting residues of protein brpA, gbpB, spaP and compounds. Table S3. Molecular Docking results with interacting residues of protein gtfB, gtfC, gtfD, and compounds. Table S4 Molecular Docking results with interacting residues of protein relA, vicR and compounds. Figure S1. All 5 pockets detected in the 8 virulent proteins of S.mutans. Based on the sequence, the pockets in the functional domains of each protein were determined and presented with the name. Figure S2. Docking interaction of 8 components with brpA protein. A: the selected pocket in the functional domain of brpA protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S3. Docking interaction of 8 components with gbpB protein. A: the selected pocket in the functional domain of gbpB protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S4. Docking interaction of 8 components with vicR protein. A: the selected pocket in the functional domain of vicR protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S5. Docking interaction of 8 components with gtfB protein. A: the selected pocket in the functional domain of gtfB protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S6. Docking interaction of 8 components with gtfC protein. A: the selected pocket in the functional domain of gtfC protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S7. Docking interaction of 8 components with gtfD protein. A: the selected pocket in the functional domain of gtfD protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S8. Docking interaction of 8 components with relA protein. A: the selected pocket in the functional domain of relA protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds. Figure S9. Docking interaction of 8 components with spaP protein. A: the selected pocket in the functional domain of spaP protein; B: schematic presentation of docked complex interaction in 2D and 3D format. Blue to green range of surrounding depicts solubility of protein and different colors in 2D format represents different type of bonds.