3.8.2. RDF of PPARγ complexes
CAVITY
The hydrogen bonds in PPARγ complexes depicted the tight bound of active cavity residue with the ligand over the timescale of simulation. Binding site residues were mainly involved in making hydrogen bonds with the ligand within the different time scales. The residues Arg82:NE, Arg:NH2 and Ser136:N were subject to RDF as these residues were playing a critical role in the stability of Raltitrexed inside the binding cavity of PPARγ (In Lanifibranor-PPARγ, the RDF for Lys161:NZ was calculated as it was strongly involved in the hydrogen bond (