Combined experimental (FT-IR, UV-visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Phomarin is an important natural product belonging to anthraquinone series of compounds. The equilibrium geometry of phomarin has been determined and analyzed at DFT method employing B3LYP/6-311++G(d,p) level of computation. The reactivity of molecule using various descriptors such as Fukui functions, local softness, electrophilicity, electronegativity, Hardness, HOMO-LUMO gap are calculated and discussed. The infrared and UV-vis spectra of phomarin are calculated and compared with the experimentally observed ones. Moreover, H-1 and C-13 NMR spectra have been calculated by using the gauge independent atomic orbital method. We also notice that phomarin shows remarkable biological activities against malaria parasite. The study suggests further investigation on phomarin for their pharmacological importance. (C) 2015 Elsevier B.V. All rights reserved.