LAUSR

Abstract Lawsone (2-hydroxy-1,4-naphthoquinone)has been evaluated to possess a wide range of biological and pharmacological activities. The interesting structural pattern of lawsone coupled with its so-called multifaceted pharmacological potential have made this scaffolds useful in certain chemical processes, particularly in synthesizing ligands for metal complexations, and also few of its derivatives have shown a number of biological activities. The equilibrium geometry of 3,3′-((4-(trifluoromethyl)phenyl)methylene)bis(2-hydroxynaphthalene-1,4-dione) ( 1 ; TPMHD), a promising anticancerous lawsone derivative, has been determined and analyzed at DFT method employingB3LYP/6-311++G(d,p) level of theory. The reactivity descriptors such as Fukui functions and HOMO–LUMO gap are calculated and discussed. The infrared spectra of TPMHD( 1 ) are calculated and compared with the experimentally observed ones. Moreover, 1 H and 13 C NMR spectra have been calculated by using the gauge independent atomic orbital method. The docking studies reveal that the TPMHD has strong binding affinity toward target protein 2SHP. Thus the compound has a possible use as a drug in cancer therapy. The study suggests further investigation on TPMHD for their in-depth biological and pharmaceutical importance.