Structural, spectroscopic analysis of two hexahydroacridine-1,8(2H,5H)-dione derivatives and identification of drug like properties: Experimental and computational study

Abstract In the present study, we have performed a comparative analysis on two hexahydroacridine-1,8(2H,5H)-dione derivatives namely, 3,3,6,6-tetramethyl-9-(4-nitrophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (TNHXD) and 9-(benzo[d][1,3]dioxol-5-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (BDTHXD). The equilibrium geometries of TNHXD and BDTHXD have been determined and analyzed at DFT level employing B3LYP/6-31+G (d,p) method. The IR spectra of these molecules are calculated and compared with experimental FT-IR spectral data. The HOMO-LUMO have also been analyzed. The molecular docking studies have been performed to get insights into inhibition properties of these molecules which may be helpful in understanding their pharmacological importance.