Hydrothermal Synthesis, crystal structure, DFT studies, and molecular docking of Zn-BTC MOF as potential antiprotozoal agents

•Banana peel derived activated carbon and hydrothermal synthesis of nanocomposite.•Single crystal X-ray studies on zinc(II)- 1, 3, 5-benzenetricarboxylate [Zn3(BTC)(HBTC)2(H2O)6]·2H2O- ZnBTC MOF.•Antiprotozoal/antimalarial potential of Zn-BTC MOF via molecular docking.•The electronic properties of ZnBTC MOF using frontier molecular orbital (FMO) analysis.•Mulliken population analysis (MPA) on ZnBTC MOF. Zinc(II)- 1, 3, 5-benzenetricarboxylate with the composition [Zn3(BTC)(HBTC)2(H2O)6]·2H2O herein referred to as Zn-BTC MOF was obtained as a nanocomposite under hydrothermal conditions using banana peel-derived activated carbon chemically treated with zinc chloride and KOH. Density functional theory (DFT) approach employing BHandHLYP method was used to theoretically evaluate the electronic properties, bonding nature and the antiprotozoal/antimalarial potential of the Zn-BTC MOF. From the results of the perturbation theory analysis, the higher E(2) value was observed to be 615.02 kcal/mol from LP C16 →LP*C17 indicating the strong interaction between the donor and the acceptor orbital. Electronic structural analysis showed the structure of ZnBTC to be more stable at ωB97-XD compared to BHandHLYP method. From quantum theory of atoms in molecule (QTAIM) analysis, higher Laplacian of electron is indicative of strong covalence in the compound. Molecular docking performed on ZnBTC showed 6E65_ ZnBTC and 2ZOA_ ZnBTC with respective average binding affinity of -7.7 and -6.5 kcal/mol to be higher compared to atovaquone: 6E65_ DB01117 (-7.7 kcal/mol) and 6ZOA_ DB01117 (-3.1 kcal/mol) the commercial drug.