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Comparative in silico analysis of CHIR99021, Azakenpaullone and Tricantin interactions with GSK3β, a key protein in stem cell fates

Publish Year: 1403
Type: Journal paper
Language: English
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JR_JCAM-55-3_006

Index date: 9 July 2024

Comparative in silico analysis of CHIR99021, Azakenpaullone and Tricantin interactions with GSK3β, a key protein in stem cell fates abstract

Glycogen Synthase Kinase 3β (GSK3β) is a multifunctional serine/threonine-protein kinase that serves as a pivotal regulator of various human pluripotent stem cell (hPSCs) functions, including self-renewal, adhesion, survival, and differentiation in addition to have an effect on motility of sperm. Despite advancement in understanding the critical roles of GSK3β inhibition in various stem cell functions, the exact molecular basis of its inactivation using various small-molecule inhibitors remains poorly understood. Investigating the mechanistic details of the actions of inhibitors targeting GSK3 proteins, such as CHIR99021, Azakenpaullone, and Tricantin, could be extremely beneficial for improving novel defined stem cell culture systems and cancer research. The present study aimed to predict the binding mode of the aforementioned ligands with GSK3β, by molecular docking and metadynamic simulation, and compare the three-dimensional structure of the inactive conformation of GSK3β in the presence of three inhibitors. Also, the pharmacokinetic or ADMET properties of ligands, such as Lipinski's rule of five violations for drug-likeness, QPlog S, QPlog K, and bioactivity scoring, were predicted. The analysis of protein stability revealed that in the absence of inhibitors, the GSK3β has higher flexibility, while in the presence of CHIR and AZA, the rate of flexibility of most protein regions, especially the envelope area, decreased. It was found that though all small molecules are capable of facilitating the inhibition of GSK3β protein, but the flexibility of protein is a bit higher for CHIR than those for other two ligands.

Comparative in silico analysis of CHIR99021, Azakenpaullone and Tricantin interactions with GSK3β, a key protein in stem cell fates Keywords:

Human pluripotent stem cells (PSCs) , , , , , GSK3β , , , , , CHIR99021 , , , , , Azakenpaullone , , , , , molecular dynamics simulation

Comparative in silico analysis of CHIR99021, Azakenpaullone and Tricantin interactions with GSK3β, a key protein in stem cell fates authors

Javad Kazemi

Department of Cell and Molecular Biology, Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran

Atefeh Alipour

Department of Nanobiotechnology, Pasteur Institute of Iran, Tehran, Iran

Keyvan Shahriarimorad

Laboratory of Regenerative Medicine and Biomedical Innovation, National Cell Bank, Pasteur Institute of Iran, Tehran, Iran

Eisa Tahmasbpour Marzouni

Laboratory of Regenerative Medicine and Biomedical Innovation, National Cell Bank, Pasteur Institute of Iran, Tehran, Iran

Zahra Azadian

Laboratory of Regenerative Medicine and Biomedical Innovation, National Cell Bank, Pasteur Institute of Iran, Tehran, Iran

Ali Ehsani

Department of Bioscience, University of Milan, Milan, Italy

Hosein Shahsavarani

Department of Cell and Molecular Biology, Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran

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