Bioinformatics study of the binding affinity and pharmacological properties of anticancer compounds targeting topoisomeraseI in cancer treatment

Introduction &Objectives: TopoisomeraseI is one of the important targets of anticancer drugs. This protein plays an important role in DNA repair and replication. Anti-cancer drugs with the ability to inhibit topoisomeraseI apoptosis in cancer cells. One of the important goals in cancer research is using the best and most effective drug to prevent topoisomeraseI function in cancer cells. The present insilico study compares the therapeutic potential anticancer ability of several anticancer drugs for targeting topoisomeraseI.Materials & Methods: Firstly, topoisomerase I-related drugs that were approved was searched in the Drugbank database. Then, swissADMET database was used to evaluate their pharmacokinetic properties. The chemical structures of all compounds were designed using the ChemBioDraw Ultra14.0 software. Then to maximize energy efficiency, they were exported into the HyperChem software package.Results: After analysing the Drugbank database, 3 approved drug combinations Topotecan, Lucanthone and Irinotecan were selected. According to the results of docking studies, Topotecan with Topotecan-TopoisomeraseI complex (with 4/16 kcal / mol energy) as well as better pharmacokinetic properties including higher lipophilicity and non-toxicity were identified as the best drugs for inhibiting topoisomeraseI in this article.Conclusion: Based on the results of the studies and comparison of the results, it can be concluded that among the investigated compounds, Topotecan exhibits better pharmacological properties and would act more effectively in inhibition of topoisomerase I protein and cancer treatment

کلیدواژه ها:

Cancer ، TopoisomeraseI ، Pharmacokinetics ، Molecular Docking ، Anticancer Drugs