Improving the Path to Obtain Spectroscopic Parameters for the PI3K—(Platinum Complex) System: Theoretical Evidences for Using 195Pt NMR as a Probe

The absence of adequate force field (FF) parameters to describe certain metallic complexes makes new and deeper analyses impossible. In this context, after a group researchers developed validated an AMBER FF for platinum complex (PC) conjugated with AHBT, possibilities emerged. Thus, in work, we propose improved path obtain NMR spectroscopic parameters, starting from specific PC, allowing more reliable information longer simulation time. Initially, docking study was carried out between PC PI3K enzyme, aiming find the most favorable orientation and, pose, carry classical molecular dynamics (MD) explicit solvent time 50 ns. To explore environment, second MD performed only water molecules, under same conditions as first MD. After results two MDs, proposed strategies select best amino acid residues (first MD) molecules (second through hydrogen bonds minimum distance distribution functions (MDDFs), respectively. addition, also selected frames MDs OWSCA algorithm. From these resources, it possible reduce amount computational cost subsequent quantum calculations. calculations chemical environments, enzymatic aqueous, theory level GIAO–PBEPBE/NMR-DKH. So, strategic path, were able shifts therefore, safer probes, showing large difference values aqueous environments.