Marie Jose Abi Saad
A5069789794- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- vaccines and immunoinformatics approaches
- Protein Structure and Dynamics
- Advanced Biosensing Techniques and Applications
- Diverse Scientific Research Studies
- Synthesis and biological activity
- Advanced Proteomics Techniques and Applications
- Microbial Natural Products and Biosynthesis
- Molecular spectroscopy and chirality
- Enzyme Structure and Function
University of Vienna
2022-2025
ETH Zurich
2021
In this study, an integrated in silico–in vitro approach was employed to discover natural products (NPs) active against SARS-CoV-2. The two SARS-CoV-2 viral proteases, i.e., main protease (Mpro) and papain-like (PLpro), were selected as targets for the silico study. Virtual hits obtained by docking more than 140,000 NPs NP derivatives available in-house from commercial sources, 38 virtual experimentally validated using enzyme-based assays. Five inhibited enzyme activity of Mpro 60% at a...
The highly infectious disease COVID-19 caused by the Betacoronavirus SARS-CoV-2 poses a severe threat to humanity and demands redirection of scientific efforts criteria organized research projects. international COVID19-NMR consortium seeks provide such new approaches gathering expertise worldwide. In particular, making available viral proteins RNAs will pave way understanding molecular components in detail. resources provided through are fully disclosed accelerate access exploitation. NMR...
SARS-CoV-2 (SCoV2) and its variants of concern pose serious challenges to the public health. The increased vaccines, thus necessitating for development new intervention strategies including anti-virals. Within international Covid19-NMR consortium, we have identified binders targeting RNA genome SCoV2. We established protocols production NMR characterization more than 80 % all SCoV2 proteins. Here, performed an screening using a fragment library binding 25 proteins hits also against...
Fragment-based drug discovery has emerged as a powerful approach for developing therapeutics against challenging targets, including the GTPase KRAS. Here, we report an NMR-based screening campaign employing state-of-the-art techniques to evaluate library of 890 fragments oncogenic KRAS G12V mutant bound GMP-PNP. Further HSQC titration experiments identified hits with low millimolar affinities binding within SI/SII switch region, which forms interface effector proteins. To elucidate modes,...
Protein—ligand complex structures are key in structure-based drug discovery, but their derivation largely relies on X-ray crystallography. While NMR is able to provide atomic resolution structures, traditional structure calculation methods too slow for discovery timelines. We recently developed the molecular replacement (NMR2) method that substantially reduces time needed derive protein—ligand mainly by bypassing laborious protein sequential resonance assignment step. Here we show how...
Abstract SARS‐CoV‐2 (SCoV2) and its variants of concern pose serious challenges to the public health. The increased vaccines, thus necessitating for development new intervention strategies including anti‐virals. Within international Covid19‐NMR consortium, we have identified binders targeting RNA genome SCoV2. We established protocols production NMR characterization more than 80 % all SCoV2 proteins. Here, performed an screening using a fragment library binding 25 proteins hits also against...
The main protease Mpro, nsp5, of SARS-CoV-2 (SCoV2) is one its most attractive drug targets. Here, we report primary screening data using nuclear magnetic resonance spectroscopy (NMR) four different libraries and detailed follow-up synthesis on the promising uracil-containing fragment Z604 derived from these libraries. shows time-dependent binding. Its inhibitory effect sensitive to reducing conditions. Starting with Z604, synthesized characterized 13 compounds designed by growth strategies....
There is still an unmet medical need for agents to overcome severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). In this study, we applied integrated in silico – vitro approach explore the potential role of natural products (NP) acting against SARS-CoV-2. The two SARS-CoV-2 viral proteases, main protease (MPro) and papain-like (PLPro) [1], were selected as targets study. Virtual hits (VHs) determined by molecular docking using GOLD [2] from databases containing > 140,000 molecules...