DFT Study of o-Hibiscanone as an Anticancer Natural Product and its Derivatives in Different Replacement of Halogen Atoms

Since ancient times, Hibiscus species (Malvaceae) have been used as an anti-inflammatory agent, antiseptic and already known to have anticancer and antitumor properties. Some compounds isolated from the species, such as flavonoids, phenolic acids, are considered responsible for these activities. In this work we have studied the biological ، nuclear magnetic resonance (NMR) parameters and thermodynamic properties for some atoms in o-hibiscanone (o-HBQ) with different functional groups in the active site of Malvaceae extract. This molecule is a series of chemical homologs differentiated by the length of their methyl chains. The o-hibiscanone (o-HBQ) and its replacements have modeled utilizing DFT calculation at B3LYP level by 6-31G* basis set and a pseudo potential level for halogen atoms. Optimization electronic effects, such as stability energy, thermodynamic properties and magnetic tensors, atomic charge ,band gap between LUMO and HOMO and total dipole moment of o-hibiscanone (o-HBQ) and different replacement of halogen atoms have been calculated.