Physiochemical properties optimization of synthetic bio-destructible 2,6-bisarylidene-4-(t.-butyl)cyclohexanones to select a potential anti-cancer drug contender

A series of 2,6-bisarylidene-4-(t.-butyl)cyclohexanones 5(a-h) have been synthesised using Claisen–Schmit condensation and the resultant analogy were characterized by FT-IR, ¹H NMR, and ¹³C NMR spectral techniques. The crystal structure of the three synthesised organic compounds 5a, 5b and 5c have been determined using X-ray diffraction (XRD) analysis. A quantitative investigation of intermolecular interactions was conducted using two-dimensional fingerprint plots and three-dimensional Hirshfeld surface (3D-HS) analysis and the estimated interaction energies and energy frames were discussed. Utilizing the density functional theory (DFT) the quantum phenomena of synthesized compounds were calculated and investigation on prohibited energy gap by computing frontier molecular orbitals, namely HOMO-LUMO, was also recorded. The physiochemical and pharmacokinetic features of the synthesised compounds 5(a-h) were computed and analyzed using the SwissADME online application. Synthesized compounds were screened by docking investigations utilizing the PDB codes 3ert, 1smd, 1smd, 1htb, 1drf, 3nby, 4tzk and 6fe2. the results confirmed that all the drug candidates selected found to enhance the binding affinities against each of those mentioned proteins. Furthermore, the anti-breast cancer potential of the drug candidates has been evaluated based on the docking results. Comparable results have been obtained for the produced compounds against the regular drugs, the former demonstrated a fair efficacy against breast cancer.