Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease
Marisa G. Santibáñez‐Morán, Edgar López‐López, Fernando D. Prieto‐Martínez, Norberto Sánchez‐Cruz, José L. Medina‐Franco
Abstract
methods. As part of a global effort to fight the COVID-19 pandemic, herein we report a consensus virtual screening of extensive collections of food chemicals and compounds known as dark chemical matter. The rationale is to contribute to global efforts with a description of currently underexplored chemical space regions. The consensus approach included combining similarity searching with various queries and fingerprints, molecular docking with two docking protocols, and ADMETox profiling. We propose compounds commercially available for experimental testing. The full list of virtual screening hits is disclosed.
Topics & Concepts
Virtual screeningCoronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyProteaseDrug discovery2019-20 coronavirus outbreakChemistryNanotechnologyData scienceVirologyBiologyComputer scienceMedicineBiochemistryMaterials scienceEnzymePathologyOutbreakDiseaseInfectious disease (medical specialty)Computational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchDiverse Scientific Research Studies