Topological Indices and Quantitative Structure-Property Analysis of Novel Drugs for Acute Lymphoblastic Leukemia Treatment

Acute lymphoblastic leukemia in children is a bone marrow and blood cancer. Healthy blood cells begin to change and grow out of control when leukemia initially occurs. Acute lymphoblastic leukemia (ALL) is an immune system-related malignancy of the lymphocytes, a subtype of white blood cells. The most common form of cancer affecting children is ALL. In this work, the topological indices are derived from the structure of a chemical graph, and predict the physical, chemical, and biological characteristics of several anticancer drugs. ALL are usually treated with drugs such as methotrexate, 6-mercaptopurine (6-MP), vincristine, L-asparaginase, and/or prednisone, etc., which are used to treat cancer. The purpose of the Quantitative Structure-Activity Relationships (QSAR) and Quantitative structure-property relationships (QSPR) analysis is to ascertain the topological distance-based parameters of anticancer drugs. Using the SPSS tool, statistical measures are applied to distance based topological indices such as TIAC, TIMS & GDI of drugs that reveal a strong correlation (r = 0.9) with physicochemical properties like Average mass, Molar refractivity and Molar volume. The results of this study may assist to chemists in identifying the chemical, physical and biological activity associated with them.