Post by Ahmed F.
Professor (Associate) of Molecular Genetics at National Research Centre (NRC) | Egypt Center for Research Medicine (ECRRM) || Egyptian Genome Project ||| โStructure Bioinormatics, Modelling, and Dynamics Simulations.โ
I am excited to share that we recently published two papers in a Q1 journal. ๐โจ These papers showcase an exciting computational workflow that blends Density Functional Theory (DFT), molecular docking, molecular dynamics simulations, and ADMET profiling! ๐โจ Together, these methods unlock insights into the bioactivity of various compounds. Our DFT findings highlight that key electronic parameters are closely linked to enzyme-inhibitory activities, helping us unravel structure-activity relationships at the quantum level. ๐งฌ๐ Through molecular docking, we accurately identified how compounds bind to specific active sites, with molecular dynamics simulations confirming the long-term stability of these protein-ligand complexes. ๐โ๏ธ Moreover, ADMET predictions reveal promising drug-likeness and good oral bioavailability for our top candidates! ๐๐ This integrated in silico approach not only supports our findings but also paves the way for future optimizations in developing safer and more potent therapeutic agents. ๐๐งโจ link ๐ 1-https://lnkd.in/eGRVvuQc 2-https://lnkd.in/ef9My-bD #Research #Science #ComputationalChemistry #DrugDiscovery #Bioactivity #Innovation
