Abstract
During metastasis, cancer cells transcend from primary site to normal cells area upon attaining epithelial to mesenchymal transition (EMT) causing malignant cancer disease. Increased expression of TGF-β and its receptor ALK5 is an important hallmark of malignant cancer. In the present study, efficacy of curcumin and its analogues as inhibitors of ALK5 (TGFβR-I) receptor was evaluated using in silico approaches. A total of 142 curcumin analogues and curcumin were retrieved from peer reviewed literature and constructed a combinatorial library. Further their drug-likeness was assessed using Molinspiration, cheminformatics and preADMET online servers. The interaction of 142 curcumin analogues and curcumin with ALK5 receptor was studied using Autodock Vina. This study revealed six curcumin analogues as promising ALK5 inhibitors with significant binding energy and H-bonding interaction.
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Acknowledgements
All the authors thankful to Registrar Kuvempu University Shivamogga, Karnataka, India for providing the necessary facility to complete the work and also Mr. Pavan kumar G S helping in the preparation of images.
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SK and SBS carried out the literature survey and molecular docking studies. UH carried out Drug-likeness and ADMET analysis. Dr. BBR and Dr. MH have guided and supported in the preparation of manuscript. All authors have read and approved the final manuscript.
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Kandagalla, S., Sharath, B.S., Bharath, B.R. et al. Molecular docking analysis of curcumin analogues against kinase domain of ALK5. In Silico Pharmacol. 5, 15 (2017). https://doi.org/10.1007/s40203-017-0034-0
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DOI: https://doi.org/10.1007/s40203-017-0034-0