Curcumin Analogues as the Inhibitors of TLR4 Pathway in Inflammation and Their Drug Like Potentialities: A Computer-based Study

Ullah, M. A.; Johora, F. T.; Sarkar, B.; Araf, Y.; Rahman, M. H.

doi:10.1101/2020.01.27.921528

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bioRxiv · 10.1101/2020.01.27.921528

Curcumin Analogues as the Inhibitors of TLR4 Pathway in Inflammation and Their Drug Like Potentialities: A Computer-based Study

Ullah, M. A.·Johora, F. T.·Sarkar, B.·Araf, Y.·Rahman, M. H.

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Abstract

In this study Curcumin and their different analogues have been analyzed as the inhibitors of signaling proteins i.e., Cycloxygenase-2 (COX-2), Inhibitor of Kappa{beta} Kinase (IKK) and TANK binding kinase-1 (TBK-1) of Toll Like Receptor 4 (TLR4) pathway involved in inflammation using computational tools. Multiple analogues showed better binding affinity than the approved drugs for the respective targets. Upon continuous computational exploration 6-Gingerol, Yakuchinone A and Yakuchinone B were identified as the best inhibitors of COX-2, IKK and TBK-1 respectively. Then their drug like potentialities were analyzed in different experiments where they also performed sound and similar. Hopefully, this study will uphold the efforts of researchers to identify anti-inflammatory drugs from natural sources.

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Ullah, M. A., Johora, F. T., Sarkar, B., Araf, Y., Rahman, M. H.. 2020-01-28. Curcumin Analogues as the Inhibitors of TLR4 Pathway in Inflammation and Their Drug Like Potentialities: A Computer-based Study. https://doi.org/10.1101/2020.01.27.921528

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