In silico Studies on Natural Products and Derivatives against Different Types of Cancer

Abstract

According to the World Health Organization (WHO), cancer is the second cause of death worldwide, responsible for almost 10 million deaths and accounting for one in every six deaths. It is a disease that can affect any organ or tissue with rapid progression to the final stage, which is metastasis, in which the disease spreads to different regions of the body. Many studies have been carried out to find a cure for cancer. Early diagnosis contributes to the individual achieving the cure; however, deaths are increasing considerably due to late diagnosis. Thus, this bibliographical review discussed several scientific research works pointing to in silico analyses in the proposition of new antineoplastic agents for glioblastoma, breast, colon, prostate, and lung cancer, as well as some of their respective molecular receptors involved in molecular docking simulations and molecular dynamics. This review involved articles describing the contribution of computational techniques for the development of new drugs or already existing drugs with biological activity; thus, important data were highlighted in each study, such as the techniques used, results obtained in each study, and the conclusion. Furthermore, 3D chemical structures of the molecules with the best computational response and significant interactions between the tested molecules and the PDB receptors were also presented. With this, it is expected to help new research in the fight against cancer, the creation of new antitumor drugs, and the advancement of the pharmaceutical industry and scientific knowledge about studied tumors.