DFT, molecular docking and molecular dynamics simulation studies on natural chromone derivatives from Cassia nomame for their possible antiviral activity against Coronavirus, SARS-CoV-2

In this study, two naturally occurred chromone derivatives obtained from Cassia nomame which are recently entered the literature, have been investigated computationally for their potential antiviral activity against SARS-CoV-2. first part of DFT calculations were performed on compounds. part, geometry optimizations, frequency analyses, molecular electrostatic map calculations, frontier orbital and NMR spectral studies performed. second docking SARS-CoV-2 main protease (SARS-CoV-2 Mpro) was selected as receptor calculations. third dynamics simulation top scoring Mpro – ligand complexes. binding free energy also complexes with use mechanics Poisson-Boltzmann surface area (MM-PBSA) method. Results showed that, derivatives, 5-(isobutyryl)-2-(2-oxopropyl)-7-methoxy-4H-chromen-4-one 5-(isobutyryl)-2-(2-oxopropyl)-6-methoxy-4H-chromen-4-one, quite high affinity to remained stable during simulations. Additionally, in last drug-likeness analyses compounds Lipinski's rule five no violation observed.