Abstract

Natural compounds with potential applications in treating complex diseases such as cancer are increasingly garnering attention in medical research. The utilization of computational modeling methods is becoming more prevalent in studying these compounds, facilitating the selection of promising molecular frameworks for therapeutic purposes. Curcumin, a molecule with numerous modified and analogous structures, is used to anticipate potential pharmaceutical compounds using computational calculation methods. This study aims to employ several structures, including curcumin, demethoxycurcumin (DMC), bisdemethoxycurcumin (BDMC), dihydrocurcumin (DHC), and notably tetrahydrocurcumin (THC), to forecast the potential inhibition of the CXCR2 receptor through the DFT and molecular docking methodologies. Molecular docking and DFT calculations play crucial roles in predicting activity stability and electron properties, aiding in better understanding the compounds' structures. In this article, the Density Functional Theory (DFT) method will be employed to optimize the structure and calculate various quantum parameters. Subsequently, the optimized structure will undergo 1H NMR spectroscopy computation and comparison with experimental data to evaluate the proximity to experimental reality. The Ligands will then be subjected to docking with the CXCR2 protein to assess their impact on this protein. The research delineates the noteworthy inhibitory efficacy of THC on CXCR2, facilitated by the formation of pi-sigma bonds within the receptor's binding pocket. These findings are expected to guide forthcoming investigations aimed at advancing THC as a prospective pharmaceutical candidate in the future. This article comprises the following sections: an introduction section providing an overview of the natural molecules which are called the ligands, and target protein; the computational methods section outlining the computational techniques to be utilized in the study that include DFT and molecular docking with Autodock Vina software; and a results section presenting the findings obtained during the research process.