Molecular Modeling, Breast Cancer, and Hepatitis A, B, C Molecular Docking Investigation of (2E)-1-phenyl-butane-1,2,3-trione 2-[(2-oxo-2H-chromene-6-yl)hydrazone]

Abstract

: Density Functional Theory (DFT) was used to optimize the geometry of (2E)-1-phenyl-butane-1,2,3-trione 2-[(2-oxo-2H-chromene-6-yl)hydrazone]. The DFT computations were based on the B3LYP/6-311G (d, p) level. For the optimized structure, the border molecular orbital, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the molecular electrostatic potential (MEP), and a Mulliken population analysis have been done. At the same theoretical level, the vibrational frequencies (FT-IR) of the titled compound were determined and scaled down using a factor of 0.961. Also, at the same level of theory, the electronic spectrum of the mentioned molecule was theoretically estimated using Time-Dependent Density Functional Theory (TD-DFT) in gas phase. The mentioned molecule was subjected to molecular docking investigations to determine its inhibitory activity against the breast cancer receptor (PDB ID: 3I89), the HCV receptor (PDB ID: 5TRH), the HBV receptor (PDB ID: 5T2P), and the HAV receptor (PDB ID: 5WTG). According to the findings, the aforementioned compound has a higher maximum binding affinity for HBV than the others do. Consequently, it might be a good candidate for an antiviral therapy.