Investigation of reactive properties of an antiviral azatricyclo derivative–KDFT, MD and docking simulations


Mary Y. S. , Mary Y. S. , Armaković S., Armaković S. J. , Pakosinska-Parys M., Yadav R., ...More

Journal of Molecular Structure, vol.1230, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1230
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.129937
  • Title of Journal : Journal of Molecular Structure
  • Keywords: DFT, MD simulation, ALIE, BDE, RDF, Molecular docking, LOCAL IONIZATION ENERGIES, SPECTROSCOPIC FT-IR, STRUCTURAL-PROPERTIES, THIOUREA DERIVATIVES, BIOLOGICAL-ACTIVITY, WASTE-WATER, DFT, RAMAN, ACID, DRUG

Abstract

© 2021An antiviral azatricyclo derivative is characterized experimentally and analyzed by DFT and MD simulations. Local reactivity properties are provided by ALIE and Fukui function. Oxidation properties and radial distribution functions are calculated by bond dissociation energies of hydrogen abstraction and molecular dynamics simulations. Pronounced interactions with water molecules are determined. Experimental spectra are analyzed theoretically with the help of DFT calculations. Number of intra-molecular H bonds of the halo form was greater than that of the apo form. The binding to estrogen receptor alpha protein further increases its stability. Analysis of the H bond formed by the interaction with the estrogen receptor alpha protein was performed.