Al-Bustany, Hazem AbbasErcan, Selamiİnce, EbruPirinççioğlu, Necmettin2021-05-282021-05-282021Al-Bustany, H.A., Ercan, S., İnce, E. ve Pirinççioğlu, N. (2021). Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches. Molecular Diversity, Early Access.1381-19911573-501Xhttps://link.springer.com/content/pdf/10.1007/s11030-021-10219-1.pdfhttps://hdl.handle.net/11468/6975WOS:000638830300001PMID: 33837893The emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or efective treatment available to efectively combat this viral infection. This urgent situation is an attractive research area in the feld of drug design and development. One of the most important targets of SARScoronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Actinomycetes are important resources for drug discovery. The angucylines that are mainly produced by Streptomyces genus of actinomycetes exhibit a broad range of biological activities such as anticancer, antibacterial and antiviral. This study aims to investigate the binding afnity and molecular interactions of 157 available angucycline compounds with 3CLpro using docking and molecular dynamics simulations. MM-PBSA calculations showed that moromycin A has a better binding energy (−30.42 kcal mol−1) compared with other ligands (in a range of−18.66 to−22.89 kcal mol−1) including saquayamycin K4 (−21.27 kcal mol−1) except the co-crystallized ligand N3. However, in vitro and in vivo studies are essential to assess the efectiveness of angucycline compounds against coronavirus.eninfo:eu-repo/semantics/openAccessAngucycline compoundsCOVID-19Main protease3CLproInhibitorsMolecular modellingDockingMolecular dynamics simulationMM-PBSAArticleEarly AccessWOS:0006388303000012-s2.0-851042410503383789310.1007/s11030-021-10219-1Q1Q2