Physico-Chemical Parameters and Molecular Docking Analysis of Ellipticine Drug: Computational Approach

Ellipticine, a nitrogen containing compound of plant origin, possesses potent anticancer properties. Mechanism of intercalation into DNA helices and/or topoisomerase II inhibition is ascribed for its pharmaceutical aspects. Multiple biological activities of ellipticine have generated curiosity among researchers belonging to varied disciplines, primarily focussed on unraveling out its mode of action. Employing DFT based B3LYP and functional blended with 6-311 G (d, p) basis function from Gaussian 16 program, electronic parameters and global descriptors of the drug have been examined. A comparative analysis of calculated vibrational assignments of the drug molecule vis-à-vis experimental data from literature has been performed. Again, molecular docking analysis of ellipticine with isomerase transcriptases (PDB ID: 1did, 2ypi and 1xig) has been carried out to understand inhibition activity, binding sites etc.