Molecular structure, spectroscopic (IR, Raman, NMR, UV–vis) and molecular docking studies of an anticancer drug: isoDC81

Abstract

The PBDs (pyrrolo-[2,1-c][1,4]benzodiazepines) constitute a family of antitumor antibiotics that occur naturally. Marked DNA sequence selectivity and ability to form covalent bonding with nitrogen (N2) of guanine ring in the shallow groove have created growing interest in such drugs. In the present paper molecular structure, IR, Raman and ultraviolet–visible and proton NMR studies of isoDC81 (7-Hydroxy-8-methoxy-pyrrolo-[2,1-c][1,4] benzodiazepine-5-one) have been carried out. Density functional theory based quantum chemical method (B3PW91) has been used for optimizing molecular geometry and scanning molecular electrostatic potential surface along with HOMO-LUMO surfaces. Further, global descriptors have been obtained so as to understand physico-chemical properties of the drug. The inhibition activities of isoDC81 drug with guanine and cytosine receptors have been investigated with the help of molecular docking studies. Efforts have been made to elucidate the binding sites and biological properties of this DNA binding drug.