Abstract
MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION TO INVESTIGATE PROTEIN-LIGAND BINDING OF POTENTIAL DRUG CANDIDATES FROM VERNONIA AMYGDALINA AGAINST WILMS’ TUMOR 1 (WT1) PROTEIN

Leonard O. Ehigie, Fiyinfoluwa Demilade Ojeniyi, Adesina Rashidat, Christopher Igbeneghu,
Nassar Sulaimon and Adeola Folasade Ehigie*

ABSTRACT

Overexpression of Wilms’ Tumor 1 protein (WT1) is present in a variety of malignant tumors with a putative role of an oncogene. It plays an important role in the proliferation and inhibition of differentiation of neoplastic cells, making it a suitable therapeutic target, especially for tumor-directed immunotherapy. Vernonia aygdalina (VA) contains different bioactive components such as alkaloids, flavonoids, tannins, saponins, triterpenoids, and many more which are responsible for their its pharmacological properties such as antimalaria, antimicrobial, antioxidant, anti-inflammatory, antidiabetic, antithrombotic, laxative, anticancer, antihelmintic, and hypoglycemic among others. In this investigation, we docked bioactive molecules of VA onto the active site of WT1. Based on their docking scores, 2-methyl azetidine had highest binding energy of -7.2 Kcal moL-1. The conformational behavior of the docked complex was further analyzed via molecular dynamics simulations. The inhibitory potential of these molecules could further be examined by in-vivo and in-vitro investigations to validate its use as an inhibitor against WT1.

Keywords: laxative, anticancer, antihelmintic, and hypoglycemic.


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