Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis
Sign Up to like & getrecommendations! Published in 2023 at "Molecular Informatics"
DOI: 10.1002/minf.202200198
Abstract: The main protease (Mpro) is an essential enzyme for the life cycle of SARS‐CoV‐2 and a validated target for treatment of COVID‐19 infection. Structure‐based pharmacophore modeling combined with QSAR calculations were employed to identify new… read more here.
Keywords: based pharmacophore; combined qsar; mpro inhibitors; analysis ... See more keywords
Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.1003816
Abstract: Tyrosine threonine kinase (TTK) is the key component of the spindle assembly checkpoint (SAC) that ensures correct attachment of chromosomes to the mitotic spindle and thereby their precise segregation into daughter cells by phosphorylating specific… read more here.
Keywords: molecular docking; ttk inhibitors; combined qsar; design ... See more keywords