ABSTRACT
In silico studies can act as a precursor for laboratory-based research in narrowing down vast target molecules and reducing costs and the use of experimental animals. Cancer is a heterogeneous, abnormal cell growth condition which accounted for about ten million deaths in 2020. In silico screening of likely drug molecules against tumor proteins can refine the experiments and increase efficiency. Lapachol, a 1,4-naphthoquinone from the Bignoniaceae family, is a known cancer cell cytotoxic molecule. Nickel lapachol is a nickel derivative of lapachol and is known to exhibit anti-tumor properties along with antioxidant activities. Interactions of lapachol and nickel lapachol against 50 different tumor proteins involved in various cancers selected from the Protein Data Bank were investigated. Molecular docking using Autodock4.2 was carried out against these tumor proteins. In comparison to lapachol, nickel lapachol had greater binding energies with all receptors, but most significantly, it demonstrated the highest energies with 3POZ (−10.32), 1P4O (−10.25), 3HHM (−10.23), 5JUY (−10.05), 1OIS (−9.76), 4GIZ (−9.69), HER-2 (−9.66), 2X70 (−9.58), 1ZXM (−9.49), 1BGW (−9.43), 3MJK (−9.36), 1IKN (−9.23), 2A2R (−9.17), 1K4T (−9.17), 3M89 (−9.12), and 1F16 (−9.02 and 2X39 (−9.00) and was examined for interactions. Nickel lapachol showed a drug-like property (0.04) using the Molsoft server, respecting Lipinski’s rule of five. Toxicity parameters were assessed on the AdmetSAR platform and were non-carcinogenic and non-mutagenic. Based on overall results, nickel lapachol has a significant role in interacting with tumor proteins with the possibility of being a putative potential anticancer molecule.
