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

<div>Various poses after docking of selected alkaloids against <i>M</i><sup>Pro</sup> (6M03). (a and b) 3D and 2D view of <i>L</i>-1, respectively; (c and d) 3D and 2D view of <i>L</i>-16, respectively.</div>

Biochemistry Research International

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

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