Computational analysis of Organobismuth compounds and their potential application as anti-tumor agents

Tumors occur when cells divide and grow excessively in the body. New cells are created to replace older ones or to perform new functions. Cells that are damaged or no longer needed die to make room for healthy replacements. If the balance of cell growth and death is disturbed, a tumor may form. The available anticancer drugs have distinct mechanisms of action which may vary in their effects on different types of normal and cancer cells. The effectiveness of many anticancer drugs is limited by their toxicity to normal rapidly growing cells in the intestinal and bone marrow areas. Therefore, an attempt was made to obtain the suitable inhibitors of tumor cells by de novo creation of structurally flattering lead molecules which were further validated by docking analysis with 2VNA (Structure of Human Zinc-Binding Alcohol Dehydrogenase 1 (ZADH1) protein. By screening of these results revealed that organobismuth compound C₂₇H₃₆BiN₃ ({2-[bis({2-[(dimethylamino)methyl]phenyl})bismuthanyl]phenyl}methyl)dimethyl was found as the best fit over Lipinski's rule of five and other ADME parameters