Study of interactions energies between residues of the active site of Hsp90 and the geldanamycin analogues using Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

CONCLUSION: Theses outcomes were supported with Quantum Similarity and reactivity indices using the Density Funtional Theory in order to understand the non-covalent stabilization in the active site for theses compounds.
PMID: 31339073 [PubMed - as supplied by publisher]

Source: Medicinal Chemistry - July 23, 2019 Category: Chemistry Authors: Vivas-Reyes R, Morales-Bayuelo A, Gueto C, Droso JC, Márquez J, Baldiris R, Ahumedo M, Vivas-Gomez C, Aparicio D Tags: Med Chem Source Type: research