PT  - JOURNAL ARTICLE
AU  - Md. Asad Ullah
AU  - Fatema Tuz Johora
AU  - Bishajit Sarkar
AU  - Yusha Araf
AU  - MD. Hasanur Rahman
TI  - Curcumin Analogues as the Inhibitors of TLR4 Pathway in Inflammation and Their Drug Like Potentialities: A Computer-based Study
AID  - 10.1101/2020.01.27.921528
DP  - 2020 Jan 01
TA  - bioRxiv
PG  - 2020.01.27.921528
4099  - http://biorxiv.org/content/early/2020/01/28/2020.01.27.921528.short
4100  - http://biorxiv.org/content/early/2020/01/28/2020.01.27.921528.full
AB  - 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 Kappaβ 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.