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

<div>Analysis of all simulated systems on a time-series basis. The RMSD of alpha carbon atoms (a), protein volume with expansion (b), rigidity and compactness analysis (c), hydrogen bonding of the complexes (d), and the flexibility of amino acid residue (e).</div>

Biochemistry Research International

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Figure 6

Figure 6: A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 

Figure 6 | A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations 