Leveraging In-silico Methods for Laryngeal Cancer Drug Discovery Utilizing QSAR, ligand-base Design, Molecular Docking, and Pharmacokinetic Profiling Approaches.

Objective: This study investigated the design and evaluation of new and more active anti-cancer compounds targeting laryngeal carcinoma Methods: In this study, quantitative structure-activity relationship modeling, ligand-based drug design, molecular docking, and pharmacokinetic studies were utilized in carrying out this research. Result and conclusion : A robust QSAR model was developed, achieving R ² _adj of 0.8257, R ² of 0.8872 and R² _pred of 0.6997, which indicated a reliable predictive capability where the model parameters EE_Dzm and SpAD_DzZ were used in designing five new compounds with compound 3C identified as the most promising candidate, exhibiting a Moldock score of -98.973kcalmol ⁻¹ , re-rank score of -69.093 kcalmol ⁻¹ , predicted activity of 5.349 and a total energy of atoms measured at -64.4248 kcalmol ⁻¹ , indicating strong binding affinity better than the template 10l and the standard drug. Most importantly, all the five designed compounds adhered to Lipinski's Rule of Five and passed drug-likeness tests, indicating favorable pharmacokinetic profiles.