Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus
Muddapur M. Uday *
Department of Biotechnology, KLE Technological University, Hubballi, Karnataka, India.
Priya I. Melmalagi
Department of Biotechnology, KLE Technological University, Hubballi, Karnataka, India.
Prajwal J. Kamble
Department of Biotechnology, KLE Technological University, Hubballi, Karnataka, India.
Nikita M. Ummannanavar
Department of Biotechnology, KLE Technological University, Hubballi, Karnataka, India.
Ramya Munavalli
Department of Biotechnology, KLE Technological University, Hubballi, Karnataka, India.
Amal Bahafi
Department of Pharmaceutical Chemistry, Ibn Sina National College for Medical Studies, Al Mahajar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
Aejaz A. Khan
Department of General Science, Ibn Sina National College for Medical Studies, Al Mahajar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
S. M. Shakeel Iqubal *
Department of General Science, Ibn Sina National College for Medical Studies, Al Mahajar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
Tasneem Mohammed
Department of General Science, Ibn Sina National College for Medical Studies, Al Mahajar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
Abdul Rahman Ikbal
Department of General Science, Ibn Sina National College for Medical Studies, Al Mahajar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
Kayamkani Abedulla Khan
Department of Clinical Pharmacy & Pharmacology, Ibn Sina National College for Medical Studies, Jeddah, Kingdom of Saudi Arabia.
Muazzam Sheriff Maqbul
Department of Microbiology and Immunology, Ibn Sina National College for Medical Studies, Al Mahjar Street: 31906, Jeddah 21418, Kingdom of Saudi Arabia.
Ibrahim Ahmed Shaikh
Department of Pharmacology, College of Pharmacy, Najran University, Najran, Saudi Arabia.
V. G. Shanmuga Priya
Department of Biotechnology, Dr. MSS college of engineering and Technology, Belgaum, India.
*Author to whom correspondence should be addressed.
Abstract
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.
Keywords: Ebola hemorrhagic feverl Reston ebolavirus, Small secreted glycoprotein (ssGP), docking, Simian hemorrhagic fever virus