In this work, a molecular modeling and multivariate study involving
artemisinin and 28 derivatives with activity against human hepatocellular
carcinoma HepG2 is reported. The studied calculations of the compounds were
performed at the B3LYP/6-31G level. MEP maps were used in an attempt to
identify key structural features of artemisinin and its derivatives that are
necessary for their activities, and to investigate their interaction with the
transferrin. The chemometrics methods PCA, HCA, KNN, SIMCA and SDA were
employed in order to reduce dimensionality and to investigate which subset of
variables could be more effective for classification of the compounds
according to their degree of anticancer activity. Chemometric studies
revealed that the ALOGPS_logs, Mor29m, IC5 and the Gap energy descriptors are
responsible for the separation into more active and less active compounds. In
addition, molecular docking was used to investigate the interaction between
ligands and receptor. The results showed that the ligands approached the
receptor through the endoperoxide bond.
Multicomponent Domino Synthesis, Anticancer Activity and Molecular Modeling Simulation of Complex Dispirooxindolopyrrolidines