Screening Multitarget Anticancer Compounds from Salicylic Acid Derivatives: (Without and with Amino Acid Linkage) by In Silico Docking

Abstract

This research aims to design anticancer molecules using the hybridization concept based on molecular derivatives of salicylic acid. The investigation explores structures with and without linked amino acid alanine through an in-silico docking approach. The research conducts screenings of the designed salicylic acid derivative molecules against receptors, including MMP9, MMP2, CDK2, P53, BAK EGFR, and ADP Ribose Polymerase. The most promising docking results for multitarget cancer compounds were observed in salicylic acid derivatives with amino acid linkages, specifically salicylic acid-curcumin, salicylic acid-benzyl alcohol, and salicylic acid-eugenol. These derivatives exhibited binding affinities towards MMP9 of -9.6, -9.6, and -8.9 kcal/mol, towards EGFR of -9.0, -7.6, and -7.9 kcal/mol, and ADP Ribose Polymerase of -11.2, -9.0, and -9.4 kcal/mol, respectively. The outcomes of the docking results highlight the significantly improved efficacy of multitarget anticancer compounds designed from salicylic acid derivatives with amino acid linkages, attributing this superiority to the enriched functional groups in the amino acid structure that enhance ligand-receptor interactions. This research contributes to identifying potential drug molecules as effective multitarget anticancer agents.