Articles Accepted

INSILICO DESIGNING AND SCREENING OF CARBAZOLE DERIVATIVES AS TOPOISOMERASE II INHIBITORS
by Mrs. Elseena Jose, 24 Jul 2023
Co-Author(s): Prasanth Francis,mariya Joy,Shilpa Joseph,Sunitha Sukumaran,Sini baby

Despite ongoing efforts to create anticancer drugs, present cancer therapy options are restricted due to associated adverse effects and the development of drug resistance. Since the activity of topoisomerases is essential for several cellular processes, investigation on topoisomerase inhibitors is intensive for development of anticancer drugs. Inhibitors targeting human topoisomerase I and topoisomerase II alpha have proven to be an effective chemotherapeutic alternative for a wide range of cancer patients due to its involvement in fast proliferating cells and the higher level of these enzymes in solid tumors relative to normal tissue. Topoisomerase inhibition benefits from inducing permanent DNA damage to cancer cells, leading to apoptosis. In this study around thirty carbazole derivatives were designed using chem draw ultra and their ability to inhibit topoisomerase II was investigated using Insilco docking studies and molecular dynamics. The result from docking studies revealed that the ligand 10 and ligand 25 held good binding energy scores of -9.21 and -9.50 respectively thereby indicate the good interaction with the topoisomerase II. ADMET analysis of the derivatives assured the drug likeness and better GI absorption than the parent drug and the reference drug dexrazoxane. Molecular dynamics studies were performed using Desmond module of Schrödinger suite and demonstrated the stability in ligand receptor complexes.

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