Drug Design and Screening by In Silico Approaches

In Memory of Maurizio Botta: His Contribution to the Development of Computer-Aided Drug Design

“…Although some of the projects have been discontinued, or the hit/lead compounds still need some cycles of optimization compared to other topics described in this paper, it is worth noting that these approaches largely beneficed by molecular modeling simulations. 38 One of the first examples was the establishment of a fast virtual screening protocol combining structure-and ligand-based approaches, mostly based on software from OpenEye, to identify small molecule inhibitors of trypanothione reductase for the treatment of Chagas disease. 39 Subsequently, in 2016 an in silico target fishing protocol similar to that already developed previously 14 was used to identify the putative target of a few macrocyclic amidinoureas.…”

“…Parallel to the bulky research in the antiviral field, some recent works of Maurizio focused on the computer-aided identification of small molecules able to target key proteins in pathogens that are responsible for neglected diseases and tuberculosis. Although some of the projects have been discontinued, or the hit/lead compounds still need some cycles of optimization compared to other topics described in this paper, it is worth noting that these approaches largely beneficed by molecular modeling simulations . One of the first examples was the establishment of a fast virtual screening protocol combining structure- and ligand-based approaches, mostly based on software from OpenEye, to identify small molecule inhibitors of trypanothione reductase for the treatment of Chagas disease .…”