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

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 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.

Analysis of plant-derived phytochemicals as anti-cancer agents targeting cyclin dependent kinase-2, human topoisomerase IIa and vascular endothelial growth factor receptor-2

“…The difference in HOMO and LUMO energy is known as gap energy that corresponds to the electronic excitation energy. The compound that has the greater orbital gap energy, tends to be energetically unfavourable to undergo a chemical reaction and vice versa (107,143,144,145,146,148). All of the ligands were reported to have significant energy gap indicating their possibility to undergo a chemical reaction (Table 09 and Figure 06).…”

In SilicoInvestigations on Curcuminoids fromCurcuma longaas Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing

“…Application of in silico ADME/T test has gained attention of researchers over the last decade. In silico investigation of adsorption, distribution, metabolism and toxicity has enhanced the in-vitro ADME/T test and thus has reduced the time and cost along with increasing the success rate of drug discovery approach [51][52][53][54][55][56][57][58]. Blood brain barrier permeability becomes major concern when drugs target primarily the cells of central nervous system (CNS).…”