SYNTHESIS, XRD, DFT/HF, AND MOLECULAR DOCKING INVESTIGATIONS OF 4-(TERT-BUTYL)-4-METHOXY-1,1- BIPHENYL (4-TBMB)

Abstract

Biphenyl is a preferred scaffold that can be found in a number of drugs due to its ability to bind with a wide variety of proteins having high specificity. In order to have better insights into the structure and properties of such useful molecules, the title compound is synthesized by standard chemical means. Direct methods were employed for X-ray structure determination. The molecular geometry has been optimized using the Hatree-Fock and Density functional theory methods. The electrostatic potential map (MEP) and molecular orbitals (FMOs) have been computed using the density functional theory. The theoretical characterization including HS and interaction contribution reveals the existence of a substantial number of H...H (64.3%) contacts. The three-dimensional energy frameworks have been used for the total interaction energy analysis. The molecular docking study with oncogene protein (PDB ID: 5P21) suggests that the molecule may lead to the development of some novel drugs for the treatment of cancer.