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Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations
2-Phenyl-benzotriazol...
MM-GBSA
Molecular docking
Molecular dynamics si...
Binding energy
Complexation
Computational chemist...
Free energy
Hydrogen bonds
Molecular modeling
Molecules
Mutagenesis
Mutagens
Van der Waals forces
2-Phenyl-benzotriazol...
Activation mechanisms...
Attractive interactio...
Computational biochem...
MM-GBSA
Molecular docking
Molecular dynamics si...
Van der Waals interac...
Molecular dynamics
2-(2-(acetylamino)-4-...
2-(2-(acetylamino)-4-...
2-(2-(acetylamino)-4-...
2-(2-(acetylamino)-4-...
aniline derivative
cytochrome P450 1A1
triazole derivative
xenobiotic agent
chemical structure
chemistry
human
metabolism
molecular docking
molecular dynamics
thermodynamics
Aniline Compounds
Cytochrome P-450 CYP1...
Humans
Molecular Docking Sim...
Molecular Dynamics Si...
Molecular Structure
Thermodynamics
Triazoles
Xenobiotics