Computational Evaluation of Molecular Structures and Spectroscopic Properties of Tryptamine Derivatives on Its Binding With Novel Corona Virus Proteins

The recent COVID-19 virus caused hundreds of thousands of deaths and a widespread fear that threatened the health security in the world. Chloroquine derivatives are among the drugs tested against corona virus pandemic in 2020 and have shown an apparent effectiveness. In this work, tryptamine derivatives have been identified as antiviral for treatment of COVID-19 diseases combining DFT and molecular docking and their activity is compared with the 7-chloro-4-hydrazinoquinoline drug. Using density functional theory, molecular geometries and electronic properties have been investigated. The frontier orbitals analysis has been predicted to determine charge transfer within molecules. The density of states was determined to perform a better description of the FMOs. The molecular electrostatic potential maps have been calculated to provide details about the molecule’s chemical reactivity and also to explain intermolecular interactions. All these studies help us a great in determining biological activities of the compounds described. Finally docking calculations were performed using AutoDock and Patchdock servers to assess the tryptamine derivative’s therapeutic activities against corona virus diseases.