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State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2.
Archives of Medical Science ( IF 3.8 ) Pub Date : 2020-03-27 , DOI: 10.5114/aoms.2020.94046 Sayed Abdul Azeez 1 , Zahra Ghalib Alhashim 1, 2 , Waad Mohammed Al Otaibi 1 , Hind Saleh Alsuwat 1 , Abdallah M Ibrahim 1, 3 , Noor B Almandil 4 , J Francis Borgio 1, 5
Archives of Medical Science ( IF 3.8 ) Pub Date : 2020-03-27 , DOI: 10.5114/aoms.2020.94046 Sayed Abdul Azeez 1 , Zahra Ghalib Alhashim 1, 2 , Waad Mohammed Al Otaibi 1 , Hind Saleh Alsuwat 1 , Abdallah M Ibrahim 1, 3 , Noor B Almandil 4 , J Francis Borgio 1, 5
Affiliation
Introduction
The SARS-CoV-2 (previously 2019-nCoV) outbreak in Wuhan, China and other parts of the world affects people and spreads coronavirus disease 2019 (COVID-19) through human-to-human contact, with a mortality rate of > 2%. There are no approved drugs or vaccines yet available against SARS-CoV-2.
Material and methods
State-of-the-art tools based on in-silico methods are a cost-effective initial approach for identifying appropriate ligands against SARS-CoV-2. The present study developed the 3D structure of the envelope and nucleocapsid phosphoprotein of SARS-CoV-2, and molecular docking analysis was done against various ligands.
Results
The highest log octanol/water partition coefficient, high number of hydrogen bond donors and acceptors, lowest non-bonded interaction energy between the receptor and the ligand, and high binding affinity were considered for the best ligand for the envelope (mycophenolic acid: log P = 3.00; ÎG = â10.2567 kcal/mol; pKi = 7.713 µM) and nucleocapsid phosphoprotein (1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid: log P = 2.901; ÎG = â12.2112 kcal/mol; pKi = 7.885 µM) of SARS-CoV-2.
Conclusions
The study identifies the most potent compounds against the SARS-CoV-2 envelope and nucleocapsid phosphoprotein through state-of-the-art tools based on an in-silico approach. A combination of these two ligands could be the best option to consider for further detailed studies to develop a drug for treating patients infected with SARS-CoV-2, COVID-19.
更新日期：2020-03-27
The SARS-CoV-2 (previously 2019-nCoV) outbreak in Wuhan, China and other parts of the world affects people and spreads coronavirus disease 2019 (COVID-19) through human-to-human contact, with a mortality rate of > 2%. There are no approved drugs or vaccines yet available against SARS-CoV-2.
Material and methods
State-of-the-art tools based on in-silico methods are a cost-effective initial approach for identifying appropriate ligands against SARS-CoV-2. The present study developed the 3D structure of the envelope and nucleocapsid phosphoprotein of SARS-CoV-2, and molecular docking analysis was done against various ligands.
Results
The highest log octanol/water partition coefficient, high number of hydrogen bond donors and acceptors, lowest non-bonded interaction energy between the receptor and the ligand, and high binding affinity were considered for the best ligand for the envelope (mycophenolic acid: log P = 3.00; ÎG = â10.2567 kcal/mol; pKi = 7.713 µM) and nucleocapsid phosphoprotein (1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid: log P = 2.901; ÎG = â12.2112 kcal/mol; pKi = 7.885 µM) of SARS-CoV-2.
Conclusions
The study identifies the most potent compounds against the SARS-CoV-2 envelope and nucleocapsid phosphoprotein through state-of-the-art tools based on an in-silico approach. A combination of these two ligands could be the best option to consider for further detailed studies to develop a drug for treating patients infected with SARS-CoV-2, COVID-19.
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