EV is a dangerous epidemic sickness that has very high pathogenicity, infection and fatality rate (25% to
90%) all around the world. Lots of drugs are undergoing phase of trial to develop specific novel drug
candidate to stop functioning of all strains of Ebola. The EV matrix proteins VP40 & VP24 are crucial for
progression of EVD. Using computational techniques like virtual screening, molecular docking &
molecular simulation researchers looked for possible drug candidate from PubChem, AnalytiCon
Discovery and AfroDb to stop EV functioning. After screening in many phase making an integrated library
of phytocompounds (2794). AutoDock Vina used for docking of ligands. Molinspiration, SwissADME and
DataWarrior were used to examine top 15 chemicals pharmacologically. Receiver operating characteristic
(ROC) was validate the docking performance. Ligplot+ was used to find out best binding sites of ligand to
proteins. GROMACS was used for MD simulation and MM-PBSA calculation to validate further proteinligand interactions are stable. Compound 13 (Neoliquiritin) was discovered as best potential drug to inhibit
EV both VP40 & VP24 proteins. Molecular docking results demonstrated that VP40 (-8.1 kcal/mol) and
VP24 (-8.3 kcal/mol) had strong binding affinity which was greater than BCX4430 cut off value (-7.1
kcal/mol). Neoliquiritin has no Aggregator properties and is free from unwanted structural moieties. The
performance of molecular docking was again assessed using the ROC curve. Compound 13, AUC for VP40
(.77) and VP24 (.79) was considered as good. The MM-PBSA calculation and MD simulation were also
used to confirm that predicted promising compound 13 has excellent inhibitor. The discovered drug
molecule is potential inhibitor for both EV proteins so that might be used as EV biotherapeutic treatments
in the future.
Key words: Keywords: EV proteins, Virtual screening, Molecular docking, MD simulation, EBOV inhibitors,
Haemorrhagic fever
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