Molecular Docking and Molecular Dynamics Evaluation of Aspergillus sp., Itaconic Acid Isolated from Garcinia indica for Anticancer Potential

Abstract

Cancer is known as one of the dominant health diseases globally that threatens human health and life. In the last few decades, the rate of infection and mortality due to different types of cancer has risen. Itaconic acid (IA) is an organic acid with distinct structure and properties, including numerous organic acids. Its applications have been developed in biomedical areas, such as ophthalmic acid, dental care, and drug delivery fields. Our research work is intended to identify the anticancer property of itaconic acid. This study employed about 58 cancer proteins for molecular docking analysis and molecular dynamic simulation studies. Molecular docking studies predict that the itaconic acid compound showed good binding affinity to anticancer proteins. The compound (IA) has an excellent binding affinity with binding energies of -11.26 and -6.99 kcal/mol 1A2B and 1JFF proteins. Furthur MD stimulation was employed to identify compounds as hit compounds. The compound IA is discussed in this article, and its anticancer activities against cancer proteins are documented. The theoretical study information strongly revealed that itaconic acid could be used to develop future target drugs against death-causing diseases like cancer.