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In Silico Investigations on Curcuminoids from Curcuma longa as Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing

Riyan Al Islam Reshad, Sayka Alam, Humaira Binte Raihan, Kamrun Nahar Meem, Fatima Rahman, Fardin Zahid, Md. Ikram Rafid, S. M. Obaydur Rahman, Sadman Omit, Md. Hazrat Ali
doi: https://doi.org/10.1101/2020.03.19.998286
Riyan Al Islam Reshad
1Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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Sayka Alam
2Department of Biotechnology and Genetic Engineering, Jahangirnagar University, Dhaka, Bangladesh
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Humaira Binte Raihan
3Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka, Bangladesh
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Kamrun Nahar Meem
4Department of Genetic Engineering and Biotechnology, University of Chittagong, Chittagong, Bangladesh
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Fatima Rahman
1Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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Fardin Zahid
1Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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Md. Ikram Rafid
1Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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S. M. Obaydur Rahman
5Department of Computer Science and Engineering, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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Sadman Omit
6Department of Biotechnology and Genetic Engineering, Sylhet Agricultural University, Sylhet, Bangladesh
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Md. Hazrat Ali
1Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh
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  • For correspondence: hazratsust05@gmail.com
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Abstract

Curcuma longa (Turmeric) is a traditionally used herb in wound healing. The efficacy of fresh Turmeric paste to heal wound 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. Present study is largely based on computer-based molecular docking program which mimics the in vivo condition and works on specific algorithm to interpret the binding affinity and poses of a ligand molecule to a receptor. Curcumin 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. Subsequently, Drug likeness property, ADME/Toxicity profile, Pharmacological activity and Site of metabolism of the Curcuminoids were also analyzed. All of the ligand molecules showed quite similar pharmacological properties.

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Posted April 04, 2020.
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In Silico Investigations on Curcuminoids from Curcuma longa as Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing
Riyan Al Islam Reshad, Sayka Alam, Humaira Binte Raihan, Kamrun Nahar Meem, Fatima Rahman, Fardin Zahid, Md. Ikram Rafid, S. M. Obaydur Rahman, Sadman Omit, Md. Hazrat Ali
bioRxiv 2020.03.19.998286; doi: https://doi.org/10.1101/2020.03.19.998286
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In Silico Investigations on Curcuminoids from Curcuma longa as Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing
Riyan Al Islam Reshad, Sayka Alam, Humaira Binte Raihan, Kamrun Nahar Meem, Fatima Rahman, Fardin Zahid, Md. Ikram Rafid, S. M. Obaydur Rahman, Sadman Omit, Md. Hazrat Ali
bioRxiv 2020.03.19.998286; doi: https://doi.org/10.1101/2020.03.19.998286

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