Computational insights of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β- 3,4-trihydroxy-n-methyl with MDM2 as Potential Anticancer Agent

Abstract

Cancer remains a significant challenge in healthcare, spurring ongoing exploration for effective therapies. Computational methods, emerging as invaluable tools in drug discovery, have garnered attention for their cost-effectiveness and efficiency. In this study, we investigate the anticancer potential of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β, 3,4-trihydroxy-n-methyl, targeting Mouse double minute 2, a critical protein in cancer pathways. Quantum chemical calculations with GAUSSIAN 09 (B3LYP; 6-311(d,p)) explored molecular structures across various solvation environments (Dimethyl Sulfoxide (DMSO) , ethanol, and methanol). Docking analysis using AutoDock Vina revealed binding to 4ZFI, with affinities of -5.9 and -6.6 kcal/mol, indicating diverse interactions. In-silico pharmacokinetics and ADMET profiling underscored favorable drug-like properties. Compound 2 emerged as a promising therapeutic candidate, showing superior binding versatility and strength. Both compounds adhere to Lipinski's rule, suggesting their potential as viable drug candidates. Further research and experimental validation are advocated to realize their therapeutic potential and expedite drug development efforts.