Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus
Muddapur M. Uday, Priya I. Melmalagi, Prajwal J. Kamble, Nikita M. Ummannanavar, Ramya Munavalli, Amal Bahafi, Aejaz A. Khan, S. M. Shakeel Iqubal, Tasneem Mohammed, Abdul Rahman Ikbal, Kayamkani Abedulla Khan, Muazzam Sheriff Maqbul, Ibrahim Ahmed Shaikh, V. G. Shanmuga Priya
Journal of Pharmaceutical Research International · pp. 384–392 · Published 22 Dec 2021
10.9734/jpri/2021/v33i60B34632Abstract
Super small secreted glycoprotein (ssGP) is a virulent protein that plays a vital role during the Ebola viral infection. This study entails in silico structural and finding inhibitor compound for the secreted glycoprotein of Reston ebola virus (strain Philippines-96). The physical and stereochemical properties and the protein's secondary and tertiary structure were predicted initially. Later, as the predicted model was evaluated to be a reliable structure, binding pockets were predicted, and known binding ligands to similar proteins were identified. Analogue compounds to known ligands were collected and docked against ssGP. The compound with the least binding energy was identified and recommended as a potent inhibitor towards ssGP. From this study, in-vitro and in-vivo analysis was computed for the selected ligand for designing effective drugs against Reston ebolavirus.
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