Molecular Docking Approach for Predicting the Binding Affinity of Potential Targets with Interleukin Receptor Associated Kinase with Phytochemicals from Artemisia Pallens

K. Sai Pavithra^1*, Jeyanthi Annadurai¹, K. Ramanathan² and R. Ragunathan³

¹Department of Biotechnology, Thanthai Hans Roever College of Arts and Science, Affiliated to Bharathidasan University, Perambalur, India.

²Department of Microbiology, Thanthai Hans Roever College of Arts and Science, Affiliated to Bharathidasan University, Perambalur, India.

³Centre for Bioscience and Nanoscience Research, Affiliated to Bharathiar University, Coimbatore, India.

Corresponding Author E-mail: penguinpavi@gmail.com

DOI : http://dx.doi.org/10.13005/bbra/3004

ABSTRACT:

Objectives: To identify the potential targets which effectively bind with the Interleukin Receptor associated tyrosine kinase. Methods: We analysed the potential targets to be docked using AutoDock V4.2 software. The database used to retrieve the structure is Protein Data Bank (PDB) on (12/02/2021). The docking parameters such as binding affinity and binding energy was determined. The core docking score was predicted when docking was performed and the results obtained from the binding parameters were compared with the docking parameters results. From the Gas Chromatography-Mass Spectrometry results, we found the potential targets to be docked with the Interleukin Receptor assisted tyrosine kinase. Findings: The targets 2-Propenoic acid, 3-phenyl-, ethyl ester, and hexadecanoic acid effectively docked with the receptor and predicts the binding energy (-5.83) and (-4.80). We are investigating the Artemisia pallens which is having good antidiabetic activity and based on the references, we found that Interleukin Receptor Associated Kinase is responsible for diabetes. Novelty/Improvement: From these investigations, we concluded that hexadecanoic acid, sourced from Artemisia pallens, successively binds with the receptor and suggests that it may be viable to discover drugs in the future.

KEYWORDS: Artemisia pallens; Diabetes; hexadecanoic acid; Interleukin Receptor Associated Kinase; 2-Propenoic acid; 3-phenyl- ethyl ester

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