PRACTICAL APPLICATION OF QSAR TECHNIQUE FOR PREDICTION OF BIOLOGICAL ACTIVITY OF SELECTED HYDRAZONES

Abstract

One important class of organic compounds is hydrazones which find huge application in many scientific areas. They demonstrate fascinating biological activities like as antioxidant, anti-inflammatory, anticonvulsants, antidepressant, anxiolytic, antihypertensive, anticancer, antimicrobial, anti-tuberculosis, and antifungal activity. This wide palette of the useful medical properties has attracted considerable scientific interest for their synthesis. The biological activity and the changes in this activity depend on the substituents present in the hydrazone molecule. The hydrazones can be used in agriculture as herbicides, insecticides, and plant growth stimulants because of their physiological properties. A series of substituted aromatic hydrazones have been synthesized and evaluated for in vitro antimicrobial activity against: Bacillus subtilis. QSAR study was performed to estimate the quantitative effects of the selected descriptors of derivatives on their antibacterial activity. Topological and physicochemical descriptors were calculated for each molecule and a several two-parametric mathematical models have been selected for further discussion. The statistical significance of each model was measured by a few cross-validation parameters (Q, PRESS/SSY; SPRESS; PSE andQ2 ). Statistical evaluation of the data used to test the quality of the obtained models, indicated that in statistically significant model both parameters AC (Atom count) and MAPA (Maximal projection area) have opposite input to the modeling of biological activity of the selected hydrazones. Following statistical parameters were obtained for this model: R 2 = 0.9444; Sd = 0.0097; F-test = 101.9875; R2 adj = 0.9352; Q = 100.1858; PRESS/SSY = 0.0564; SPRESS = 0.0098; PSE = 0.0088 and Q2 = 0.9436.