research
- laboratories
- projects
Projects
In 2009 the rational design of new drugs programme included the following projects involving members of the ICS network and covering the first stage of the Drug Design and Discovery. The second group of projects was dedicated to computer modelling of molecular processes in biofuel production.
1.
- Advanced Computer Design (CD): Molecular Docking, Molecular Dynamics, Computer Assisted Combinatorial Chemistry, ADME and Synthesis of new inhibitors of selected prioritized Malaria targets such as Enoyl Acyl Carrier Reductase (pfENR), pf Haemoglobin Degradation enzymes (Plasmepsins, Falcipain-2/3) and other selected validated targets in cooperation with Ivory Coast, India, South Africa, and with University of Trieste and University of Milan (for synthesis).
- Advanced CD and Synthesis of new inhibitors of prioritized Mycobacterium Tuberculosis targets such as Thymidylate Kinase (TMK), Type II Dehydroquinase, and other selected targets (in cooperation with India, Cameroon, South Africa and the University of Trieste - synthesis).
- Design and Synthesis of Avian/A Flu neuraminidase inhibitors (in cooperation with Thailand) and University of Milan (synthesis) and Xeptagen Venice (assays).
- HIV (collaborations with China, India and
Thailand)
- Design and Synthesis of Aspartic Proteases inhibitors with low molecular weight
- Design of new inhibitors of HIV integrase
2.
- Computer modelling of interaction of cellulose with hydrolytic enzymes - cellulases (collaborations with India and Indonesia)
- Molecular modelling of transesterification process in biodiesel production (collaborations with Brazil and Malaysia)