Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
Acassio Rocha-Santos, Elton José Ferreira Chaves, Igor Barden Grillo, Amanara Souza de Freitas, Demétrius A. M. Araújo, Gerd B. Rocha
Abstract
after full-atom geometry optimization with all semiempirical methods. Based on the results from reactivity descriptors calculations for the cases studied, we noted that both types of interactions, molecular overlap and electrostatic interactions, play significant roles in the overall affinity of these ligands for the RTA binding pocket.
Topics & Concepts
ONIOMChemistryMolecular mechanicsComputational chemistryMolecular dynamicsQuantum chemistryLigand (biochemistry)Quantum chemicalMoleculeOrganic chemistrySupramolecular chemistryReceptorBiochemistryToxin Mechanisms and ImmunotoxinsPharmacological Effects of Natural CompoundsBioactive Compounds and Antitumor Agents