In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations

In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations

This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics studies to suggest possible MARV “Marburg virus” VP35 inhibitors....

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Bibliographic Details
Main Authors: Mohamed Mouadh Messaoui, Mebarka Ouassaf, Nada Anede, Shafi Ullah Khan, Kannan R.R. Rengasamy, Bader Y. Alhatlani
Format: Article
Language:English
Published: Elsevier 2025-05-01
Series:Results in Chemistry
Subjects:
Maesa perlarius
SBVS
Marburg virus
Antiviral agents
Molecular docking simulation
ADMET
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625002619
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http://www.sciencedirect.com/science/article/pii/S2211715625002619

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