Drugs and Therapeutic Targets in Breast Cancer: Physicochemical Analysis by Computational Chemistry

Breast cancer is the most common neoplasm and the leading cause of cancer death in women worldwide, followed by cervical cancer. The process of developing anticancer drugs focuses on synthesis and biological testing. However, it is a process that requires a large investment of resources. In the present work, the visualization of their most stable structure, that is, the one that requires less energy for its conformation, and the visualization of their molecular orbitals have been carried out in the analysis of some drugs commonly used in breast cancer patients. To generate useful information for the design and study of potential analogs to treat breast cancer. To evaluate the feasibility and properties of drug candidates, DFT allows the theoretical prediction of pharmacological properties. The HOMO and LUMO are particularly important in the study of drugs because they are related to properties such as light absorption and emission, electron-donating or accepting capacity, and the formation of chemical bonds with other molecules. Pharmacological activity and the design of new compounds depend on these properties.