Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with an unusually high fatality rate. The N-termin...

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Bibliographic Details
Main Authors: Thamer A. Bouback, Sushil Pokhrel, Abdulaziz Albeshri, Amal Mohammed Aljohani, Abdus Samad, Rahat Alam, Md Saddam Hossen, Khalid Al-Ghamdi, Md. Enamul Kabir Talukder, Foysal Ahammad, Ishtiaq Qadri, Jesus Simal-Gandara
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Molecules
Subjects:
MERS-CoV
S1-NTD
pharmacophore modeling
ADME
quantum mechanical calculation
DFT
Online Access:https://www.mdpi.com/1420-3049/26/16/4961

Internet

https://www.mdpi.com/1420-3049/26/16/4961

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