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Computational Insights into Binding Mechanism of Drugs as Potential Inhibitors Against SARS-CoV-2 Targets

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Computational Insights into Binding Mechanism of Drugs as Potential Inhibitors Against SARS-CoV-2 Targets

Mahreen Aroojǂ*, Ihsan Shehadiǂ, Chahlaa N. Nassab, Ahmed A. Mohamed*

Department of Chemistry, College of Sciences, University of Sharjah, Sharjah 27272, UAE

Mahreen Arooj 0000-0003-1975-5289 (marooj@sharjah.ac.ae) Ihsan Shehadi 0000-0001-5327-4601 (ishehadi@sharjah.ac.ae) Chahlaa Nassab 0000-0002-7366-8963 (u19103696@sharjah.ac.ae) Ahmed Mohamed 0000-0001-7369-3117 (ah.mohamed@sharjah.ac.ae)

ǂ Both authors contributed equally to this manuscript.

Corresponding Authors Mahreen Arooj, PhD marooj@sharjah.ac.ae Ahmed A. Mohamed, PhD ah.mohamed@sharjah.ac.ae

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Fig. S1 Overlay of the docked pose (green) of inhibitor in stick representation with its crystal structure conformation (yellow) in the zoomed view. Mpro is shown in surface representation (blue).

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Fig. S2 Molecular docking search grid of (A) spike protein, (B) Mpro, (C) IL-6.

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Fig. S3 Graphical representation of the molecular system used as input for drug-bound spike_CTD protein and hACE2. Both proteins are represented by ribbon presentation. The drug is represented by spheres.

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Fig. S4 Radius of gyration for each of the proteins.

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Fig. S5 RMSD graphs of protein backbone for both spike_CTD and hACE2 proteins.

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Fig. S6 Mpro-Dex representative structure from the second energy minima in the FEL graph.

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