Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding.

Kumar, Sivakumar Prasanth

Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding. [electronic resource] - Computational biology and chemistry Dec 2017 - 117-128 p. digital

Publication Type: Journal Article

1476-928X

10.1016/j.compbiolchem.2017.08.006 doi


Binding Sites--drug effects
Caspase 3--chemistry
Cysteine Proteinase Inhibitors--chemistry
Humans
Isatin--chemistry
Molecular Dynamics Simulation
Molecular Structure
Structure-Activity Relationship
Sulfonamides--chemistry