Molecular docking and its application in search of antisickling agent from Carica papaya

ABSTRACT

Understanding the protein–ligand interaction is a fundamental step for drug discovery in numerouspharmaceutical enterprises. The integration of computational and experimental process can reduce the timeand cost for the advancement of novel medications. Molecular docking is one of the modern drug designingstrategies, which explore the competence of a ligand by computing the minimum binding energy. Dockingis utilized in virtual screening of enormous databases of compounds for hit identification and assessing theimpact of chemical modifications during lead optimization. Sickle cell disease is a serious issue that affectspeople worldwide. Leaf extracts and ripe fruits of Carica papaya have been identified for curing sickle celldisease. Molecular docking approach using ArgusLab 4.0.1 was used to study the interaction between 24different phytocompounds of C. papaya and sickle cell protein [2 Deoxyhemoglobin S (2HBS)] to identify thebest 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 the highestinhibitory activity against the 2HBS protein which may become potent anti-protein drugs for the treatment ofsickle cell disease with the support of further studies.