A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

<div>Frontier molecular orbitals diagram for HOMO and LUMO. The HOMO of <i>L</i>-1 (a), LUMO of L-1 (b), HOMO of L-16 (c), LUMO of L-16 (d), HOMO of remdesivir (e), and LUMO of remdesivir (f).</div>

Biochemistry Research International

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Figure 4

Figure 4: A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 

Figure 4 | A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 