Urease enzyme in the expression endorses numerous complications such as urinary tract infection, colon cancer, and metabolic disorder. To overcome these complications, series of 18 arylhydrazide Schiff bases derivatives were studied using 3D-QSAR and molecular docking. CoMFA and CoMSIA using fourteen compound in the training set gives high value of R2 (0.994 and 0.998 respectively) and significant value of Q2 (0.513 and 0.600 respectively). Contour maps produced from CoMFA and CoMSIA models

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... used to propose new molecules with high predicted activities. Moreover, molecular docking was executed to study the interactions between these newly molecules with urease enzyme (PDB code: 4ubp).