In silico investigations on curcuminoids from Curcuma longa as positive regulators of the Wnt/β-catenin signaling pathway in wound healing

• Published in: Egyptian Journal of Medical Human Genetics Vol. 22; no. 1; pp. 65 - 16
• Main Authors: Reshad, Riyan Al Islam, Alam, Sayka, Raihan, Humaira Binte, Meem, Kamrun Nahar, Rahman, Fatima, Zahid, Fardin, Rafid, Md. Ikram, Rahman, S. M. Obaydur, Omit, Sadman, Ali, Md. Hazrat
• Format: Journal Article
• Language: English
• Published: Cairo Springer Nature B.V 09-07-2021; SpringerOpen
• Subjects: Affinity; Casein; Casein kinase-1 (CK1); Curcuma longa; Curcumin; curcumin II and curcumin III; Curcuminoids (curcumin I; Glycogen; Glycogen synthase kinase 3; Glycogen synthase kinase-3β (GSK3B); Inflammation; Intracellular signalling; Kinases; Ligands; Oxidants; Signal transduction; Thermodynamics; Toxicity; Wnt protein; Wnt/β-catenin; Wound healing; β-Catenin; United States > US
• ISSN: 1110-8630; 2090-2441
• DOI: 10.1186/s43042-021-00182-9

BackgroundCurcuma longa (Turmeric) is a traditionally used herb in wound healing. The efficacy of fresh turmeric paste to heal wounds has already been investigated in multiple ethnobotanical studies. Wnt/β-catenin signaling pathway plays a significant role in wound healing and injury repair processes which has been evident in different in vitro studies. This study aims to analyze the potentiality of curcuminoids (curcumin I, curcumin II and curcumin III) from Curcuma longa to bind and enhance the activity of two intracellular signaling proteins- casein kinase-1 (CK1) and glycogen synthase kinase-3β (GSK3B) involved in Wnt/β-catenin signaling pathway. This study is largely based on a computer-based molecular docking program which mimics the in vivo condition and works on a specific algorithm to interpret the binding affinity and poses of a ligand molecule to a receptor. Subsequently, drug likeness property, ADME/Toxicity profile, pharmacological activity, and site of metabolism of the curcuminoids were also analyzed.ResultsCurcumin I showed better affinity of binding with CK1 (− 10.31 Kcal/mol binding energy) and curcumin II showed better binding affinity (− 7.55 Kcal/mol binding energy) for GSK3B. All of the ligand molecules showed quite similar pharmacological properties.ConclusionCurcumin has anti-oxidant, anti-carcinogenic, anti-mutagenic, anti-coagulant, and anti-infective properties. Curcumin has also anti-inflammatory and wound healing properties. It hastens wound healing by acting on different stages of the natural wound healing process. In this study, three curcumins from Curcuma longa were utilized in this experiment in a search for a drug to be used in wound healing and injury repair processes. Hopefully, this study will raise research interest among researchers.