The Article related to computer aided drug sars cov protease inhibition, actinomycetes, drug discovery, machine learning (ml) techniques, main protease enzyme (mpro), marine natural products (mnps), molecular docking, quantitative structure–activity relationship (qsar), severe acute respiratory syndrome coronavirus 2 (sars-cov-2), virtual screening and other aspects.Recommanded Product: 73590-85-9
Gaudencio, Susana P.; Pereira, Florbela published an article in 2020, the title of the article was A computer-aided drug design approach to predict marine drug-like leads for SARS-CoV-2 main protease inhibition.Recommanded Product: 73590-85-9 And the article contains the following content:
The investigation of marine natural products (MNPs) as key resources for the discovery of drugs to mitigate the COVID-19 pandemic is a developing field. In this work, computer-aided drug design (CADD) approaches comprising ligand- and structure-based methods were explored for predicting SARS-CoV-2 main protease (Mpro) inhibitors. The CADD ligand-based method used a quant. structure-activity relationship (QSAR) classification model that was built using 5276 organic mols. extracted from the ChEMBL database with SARS-CoV-2 screening data. The best model achieved an overall predictive accuracy of up to 67% for an external and internal validation using test and training sets. Moreover, based on the best QSAR model, a virtual screening campaign was carried out using 11,162 MNPs retrieved from the Reaxys database, 7 inhouse MNPs obtained from marine-derived actinomycetes by the team, and 14 MNPs that are currently in the clin. pipeline. All the MNPs from the virtual screening libraries that were predicted as belonging to class A were selected for the CADD structure-based method. In the CADD structure-based approach, the 494 MNPs selected by the QSAR approach were screened by mol. docking against Mpro enzyme. A list of virtual screening hits comprising fifteen MNPs was assented by establishing several limits in this CADD approach, and five MNPs were proposed as the most promising marine drug-like leads as SARS-CoV-2 Mpro inhibitors, a benzo[f]pyrano[4,3-b]chromene, notoamide I, emindole SB beta-mannoside, and two bromoindole derivatives The experimental process involved the reaction of 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole(cas: 73590-85-9).Recommanded Product: 73590-85-9
The Article related to computer aided drug sars cov protease inhibition, actinomycetes, drug discovery, machine learning (ml) techniques, main protease enzyme (mpro), marine natural products (mnps), molecular docking, quantitative structure–activity relationship (qsar), severe acute respiratory syndrome coronavirus 2 (sars-cov-2), virtual screening and other aspects.Recommanded Product: 73590-85-9
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem