Complexation, Antifungal, Antioxidant Activities, and In Silico Studies of Metals Cu(II), Co(II), and Mn(II) with 3,5-Dinitrobenzoic Acid

Synthesis of 3,5-dinitrobenzoic acid was done by the nitration of benzoic acid in the presence of acetic acid and their complexes with Cu(II), Co(II), and Mn(II) in aqueous medium were prepared with metal:ligand ratio of 1 : 2. All the complexes have been characterized by melting point, Infrared (IR) spectroscopy and X-ray diffraction (XRD) techniques for its structure confirmation and their in vitro biological activities such as antifungal and antioxidant activities were also investigated. Along with that in silico based profiling of physiochemical properties, lipopilicity, solubility, pharmacokinetics, drug-likeness; medicinal chemistry properties and new possible biological targets prediction were also estimated through computation to evaluate the biological significance of synthesized metal complexes. Molecular docking of Co(II) complex was also carried out to determine its significance in pharmaceutical and other purposes.