Day 1 :
Chemspace Inc, USA
Karen Tarasenko has completed his PhD from V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry. He is the Chemist of UORSY and Chemical Adviser in Chem Space.
Fragment-based drug discovery (FBDD) became an important strategy complementary to conventional high-throughput screening (HTS) campaigns in both academia and industry. The basic idea behind FBDD approaches is to initially identify, usually by screening small focused libraries of low molecular weight compounds (fragments) via biophysical methods, key chemical substructures or pharmacophores sufficient to confer a minimal yet specific interaction with the given target identified by structural studies using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. As a follow up, identified fragment hits could be converted into more potent binders by a variety of approaches using structural information of identified hits. Chemspace reports variety of fluorine-containing molecules which satisfy criteria of fragments (122<MW<300; HbA≤3; HbD≤2; logP≤4; RotBonds≤3) and examples of follow up development into focused libraries of specific binders. There are distinct sub-groups of molecules to identify specific interaction:
- Aromatic compounds with small substituents in the pattern
- Compounds with enriched Fsp3
- increased chirality
- improved physico-chemical properties
- improved diversity in follow up
Approaches to expand chemical space from the Chemspace commercially available or de-novo synthesis of new fragments and compounds from a 120M database is discussed.
Fluorine atom serves as a marker for the identification of initial binders by NMR and may or may not be present in the final molecules as a structural feature.
University of Malaya, Malaysia
Dr. Omid Akbarzadeh is working with Nanotechnology and Catalysis Research Centre since 2016, His main research area is heterogeneous and homogenous catalysis, catalytic reaction engineering. He has spent 10 years in academic-industrial projects as a research assistant and post-doctoral and worked 5 years in the oil and gas industry in Iran as a chemical engineer.
Cobalt (Co) is supported by a Strong Electrostatic Adsorption (SEA) method using Carbon Nanotubes (CNT) catalyst. To promote activity and selectivity and find the optimum loading percentage and its effect on catalyst performance, Manganese (Mn) has been added to the Co/CNT catalyst. Samples were characterized by a Scanning Electron Microscope (SEM-EDX), Transmission Electron Microscope (TEM), Hydrogen Thermal Program Reduction (H2-TPR), Zeta potential, Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), X-ray Spectroscopy (XPS) TEM images showed an intake of metal particles and they were highly dispersed with a narrow particle size distribution of 6-8 nm to the external and internal CNT support. H2-TPR showed a lower temperature reduction with Mn at 420 °C for FTS reaction. Co-Mn/CNT performance test in Fischer-Tropsch Synthesis (FTS) was carried out at a temperature of 240 °C in a fixed-bed micro-reactor, a pressure of 2.0 MPa. The addition of manganese resulted in a lower methane selectivity and a higher C5+ product with an optimum percentage of 5 percent of manganese. With a CO conversion of 86.6% and a C5+ selectivity of 81.5%, which was higher than the catalysts obtained using only Co on pretreated CNT.