Journal of Molecular Structure 2022
Synthesis, quantum mechanical calculations, molecular docking, Hirshfeld surface analysis and ADMET estimation studies of (E)-3-(anthracene-10-yl)-1-(napthalen-1-yl)prop-2-en-1-one
S. Srinivasan, Towseef Ahmad Hajam, S. Sathish, Ravneet Kaur Grewal
This study synthesises a chalcone, two aromatic ring systems joined by a short three-carbon bridge, built here from anthracene and naphthalene. The work then applies quantum mechanical calculations, molecular docking, Hirshfeld surface analysis of crystal contacts, and ADMET estimates covering absorption, distribution, metabolism, excretion, and toxicity.
Methods you can learn
Cite this paper
S. Srinivasan, Towseef Ahmad Hajam, S. Sathish, Ravneet Kaur Grewal (2022) Synthesis, quantum mechanical calculations, molecular docking, Hirshfeld surface analysis and ADMET estimation studies of (E)-3-(anthracene-10-yl)-1-(napthalen-1-yl)prop-2-en-1-one. Journal of Molecular Structure. https://doi.org/10.1016/j.molstruc.2022.133748
No volume or page numbers are shown because the record does not carry them; the DOI resolves the full reference.
Related papers
- Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N’-bis(2-aminoethyl)oxamide and phenanthroline bases
- Aberrant glycosylation of secretory mucin from the oral cavity in tobacco consumers: a pilot study