Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents

Theoretical simulation involving density functional theory (DFT) computation and molecular docking has been utilized to investigate in detailed the reactivity, stability, bond interactions, and the antibacterial potential of coordination polymers constructed with pyridyl oxime and benzene tricarboxylate linkers is based on the earlier experimental studies reported by Ioannis et al., Molecules, 26 (2), 491, 2021. Five (5) complexes: [Zn (BTC)2(PyOx)2] [Cu(BTC)2(PyOx)2], [Ni(BTC)2(PyOx)2], [Co(BTC)2(PyOx)2], [Fe(BTC)2(PyOx)2] were investigated and the DFT calculations was accomplished using a combined basis sets of 6-311++G (2d,2p) and LanL2DZ for the ligands and central metal ions respectively at the B3LYP functional. Structurally, all five complexes showed tetrahedral geometry after optimization due to the bulkiness of the linkers with excellent linearity in bond lengths. Based on quantum chemical simulations, [Ni(BTC)2(PyOx)2] was observed to be the most reactive complex with lower energy gap of 1.45 eV whereas Co(BTC)2(PyOx)2] was said to be the most stable complex with high energy gap of 7.19eV which is in tandem with results from the natural bond orbital analysis (NBO). The potency of all complexes in combating multidrug resistance pathogens were studied by molecular docking analysis, [Ni(BTC)2(PyOx)2] have the most favorable docking score of -9.2 kcal/mol and excellent hydrogen bond interaction. This result is also in good agreement with the quantum descriptors. Thus, [Ni(BTC)2(PyOx)2] exhibits potentials to combat multidrug resistance pathogens.