Physico-Chemical Properties, Pharmacokinetics, Molecular Docking and In-Vitro Pharmacological Study of a Cobalt (II) Complex Based on 2-Aminopyridine

The organic-inorganic hybrid compound (2-HAP)(2)[CoBr4], (2-HAP=2-protonated aminopyridinium cation) was characterized by various physicochemical techniques. Hirshfeld surfaces and 2D fingerprint plots reveal the intermolecular interactions accountable for the generation of the crystal packing. The differential scanning calorimetric (DSC) disclosed three phase transitions at T-1=61.9 degrees C, T-2=107.6 degrees C and T-3=172 degrees C. The electronic parameters such as frontier molecular orbitals, HOMO-LUMO energy and electrochemical band gaps (E'(g)) were computed. The redox properties of the complex were examined by cyclic voltammetry. The thermodynamic properties of the compound were computed for the range temperature of 100-1000 K. The antioxidant activities were examined using DPPH, ABTS, beta-carotene and FRAP assays. The anticancer effects were evaluated using malignant Mat-Ly-Lu and Walker 256/B cell lines. The antiviral effects of the organic part of the hybrid compound were tested using molecular docking; interestingly, the binding predicted energy was -4.0 vs -5.3 kcal/mol, for chloroquine as a reference. The drug-likeness, pharmacokinetics, molecular binding and chemo-preventive assays show that (2-HAMP)(2)[CoBr4] has promising biological potentials.

Automated summary

The organic-inorganic hybrid compound (2-HAP)(2)[CoBr4] was extensively characterized, revealing its intermolecular interactions, thermal properties, electronic parameters, and biological activities. The compound showed promising biological potentials in terms of drug-likeness, pharmacokinetics, molecular binding, and chemo-preventive assays.