Table 2 Surflex score of docked ligand TiO2.

From: Using biologically synthesized TiO2 nanoparticles as potential remedy against multiple drug resistant Staphylococcus aureus of bovine mastitis

Proteins

CScorea

Crash scoreb

Polar scorec

G scored

PMF scoree

D scoref

Chem scoreg

Amino acid interaction

DHFR

4.57

 − 0.01

4.65

 − 27.870

8.905

 − 307.623

 − 3.695

T121, T46, S49, N18, Q19

TMK

4.73

 − 0.06

5.62

 − 77.258

 − 4.599

 − 155.269

 − 10.337

S97, Q101

GyrB

4.40

 − 0.11

5.09

 − 22.486

13.091

 − 70.818

 − 3.695

G0, D81, S55

  1. aCScore is a consensus scoring system that ranks the attraction of ligands based on different scoring functions.
  2. bCrash-score indicating improper binding site piercing.
  3. cPolar domain of ligand.
  4. dG-score representing hydrogen bonding, complex (ligand–protein), and internal (ligand–ligand) energies.
  5. ePMF-score showing Helmholtz free energies for protein–ligand atom pairings (Potential of Mean Force, PMF).
  6. fD-score for charge and van der Waals interactions among protein and ligand.
  7. gChem-score in addition to an intercept term points are awarded for hydrogen bonding, lipophilic contact, and rotational flexibility.
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