Understanding the protein ligand interaction is fundamental step for drug discovery in numerous pharmaceutical enterprises. The integration of computational and experimental process can reduce the time and cost for advancement of novel medications. Molecular docking is one of the modern drug designing strategies, which explore the competence of a ligand by computing the minimum binding energy. Docking is utilized in virtual screening of enormous databases of compounds for hit identification and assessing the impact of chemical modifications during lead optimization. Sickle cell disease is a serious issue which affects the people worldwide. Leaf extracts and ripe fruits of Carica papaya have been identified for curing sickle cell disease. Molecular docking approach using ArgusLab 4.0.1 was used to study the interaction between 24 different phytocompounds of Carica papaya and sickle cell protein (2HBS) to identify the best phytocompounds for curing sickle cell disease. Three phytocompounds, Xanthoangelol D, N-[(4R) -4-(3-fluorophenyl)-6-oxo-4,5-dihydro-H-pyrimidin-2-yl]-3-methoxybenzamide and Carpaine showed highest inhibitory activity against the 2HBS protein which may become potent anti-protein drugs for the treatment of sickle cell disease with support of further studies.
Key words: Molecular docking, Carica papaya, antisickling agents, Sickle cell anaemia
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