2D-QSAR, Molecular Docking, and in silico Pharmacokinetics Analysis on N-substituted Urea and Thiourea Derivatives as Tankyrase Inhibitors for Implication in Cancer

Abstract: Objectives: Cancer is among four major Non-Communicable Diseases (NCD). Based on the World Health Organization (WHO), it biggest cause of mortality globally, claiming about 10 million lives in recent years. Tankyrases a poly polymerase (ADP-ribose) family enzyme, inhibiting its enzymatic processes plays crucial part cancer etiology. Materials and Methods: The Algorithm Kennard-Stone was utilized to develop QSAR models thirty-four cytotoxic compounds N-naphthoyl thioureas N-aryl-N’-benzylurea using multiple linear regression approach. 2D best were developed finest model selected statistical reliability (R2) 0.9253, (R2 adj) 0.9045, (Q2 cv) cross-validation coefficient 0.8767, test) 0.6015. Results: R2 value 0.9253 shows promising by indicating 92.53% residual deviation, this not over-fitted, as seen how near Q2 cv internal R2. molecular docking studies conducted between some (based activity) protein receptors investigate binding modalities ADMET also determine their oral bioavailability. Three C18, C25, C33 showed favourable interaction good energy consistent with drug-likeness parameters. Furthermore, crystal structure bound has yet be confirmed experimentally. Conclusion: Thus article provides insight into these receptors. Keywords: Cancer, QSAR, Docking, Tankyrase inhibitors.