Quantitative Structure-Activity Relationship Analysis of 4(3H)-Quinazolone Derivatives as Tyrosine Kinase Inhibitors by Multiple Linear Regression

Computational chemistry is playing an increasingly important role in drug design and discovery, structural biology, and quantitative structure-activity relationship studies. A series of 4(3H)-quinozolone derivatives were screened for two-dimensional quantitative structure-activity relationship studies and subsequently their absorption, distribution, metabolism, and excretion (ADME) properties with the use of soft modeling techniques after selecting suitable descriptors for molecular structure. Multiple linear regression analysis was performed for this study. The final quantitative structure-property relationship mathematical models were found as follows: Equation [Y=log (1MIC)] Xi pMIC = 1. 0: 2165 kappa(1)-2:082x(3)-0: 3235 mu(T)-0: 2185 mu(x)-100: 6q(N)-35: 42 2. 0: 2185 kappa(1)-2:1575x(3)-0: 3622 mu(T)-0: 2142 mu(x)-100: 4q(N)-31: 25 3. 0: 0015 omega-2: 0822v(3)-0: 1252lT-0: 2180 mu(x)-112: 9q(N)-36: 05 4.-2: 108x(3)-0: 0035ET-0: 2033 mu(x)-3: 489qesp-92: 60q(N)-33: 20 5. 0: 2140 kappa(1)-2: 186v(3)-0: 0036Oxxx-0: 0016Oxyy-78: 02q(N)-31: 52