Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

In the present study, single crystals of E)-3-(3,5-dichlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one, were prepared and structurally characterized by single crystal X-ray diffraction analysis. The molecular structure is crystallizes in monoclinic crystal system with P21/c space group where the unit cell parameters are a = 14.0880 (14) Å, b = 3.8377 (3) Å, c = 24.8195 (19) Å, β = 108.029 (5)°, α =γ = 90° and Z = 4. Sensitivity of the title molecule towards electrophilic attacks has been examined by calculations of average localized ionization energies (ALIE) and their mapping to electron density surface. Further determination of atoms that could be important reactive centres has been performed by calculations of Fukui functions. Sensitivity of title molecule towards autoxidation and hydrolysis mechanisms has been assessed by calculations of bond dissociation energies (BDE) and radial distribution functions (RDF), respectively. Also, in order to explore possible binding mode of the title compound towards Dihydrofolate reductase (DHFR) enzyme, we have utilized in silico molecular docking to explore possible binding modes of the title compound with the DHFR enzyme.164