Single crystal XRD, DFT investigations and molecular docking study of 2- ((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1, 4-dione as a potential anti- cancer lead molecule. - Kavitha Rani P. R.; Y. Sheena Mary; Annette Fernandez; Anu Priya S; Y. Shyma Mary; Renjith Thomas (Comput. Biol. Chem., 2019)