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

<div>The crystal structure of main protease (<i>M</i><sup>pro</sup>) of SARS-CoV-2 at 2.00 Å resolution (PDB ID: 6M03). Total structure weight: 33.83 kDa, atom count: 2454, modelled residue count: 306, deposited residue count: 306, 3C like unique protein chain.</div>

Biochemistry Research International

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Figure 1: A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 

Figure 1 | A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 