Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids
Objectives: We performed a virtual screening of olive secoiridoids of the OliveNetTM library to predict SARS-CoV-2 PLpro inhibition. Benchmarked molecular docking protocol that evaluated the performance of two docking programs was applied to execute virtual screening. Molecular dynamics stability an...
Main Authors: | Neelaveni Thangavel, Mohammed Albratty |
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Format: | Article |
Language: | English |
Published: |
Elsevier
2023-01-01
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Series: | Journal of King Saud University: Science |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364722005833 |
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