MDPC, a phytochemical of A. adenophora, has shown a binding energy score of − 7.5 kcal/mol, which is higher than the native inhibitor.<br>The study stated that MDPC interacted with 10 amino acid residues<br>(TYR A:613, ARG A:482, GLU A:489, ASP A:494, ASP A:471, HIS A:493,<br>TRP A:478, GLN A:472, GLU A:495 and GLU A:479), which matches<br>with the hydroxychloroquine.Further, it was also noticed that 5GDE<br>have higher binding affinity (− 6.7 kcal/mol) with human ACE2 than<br>native inhibitor hydroxychloroquine.Additionally, the careful study of<br>interaction emphasized that the compound 5GDE interacts with two<br>amino acids through hydrogen and pi-alkyl bonds, where one amino<br>acid residue HIS A: 493 found common to the native<br>hydroxychloroquine.<br>A. adenophora phytochemical have already proven anti-TMV and<br>anti-HIV activity.In our in-silico study molecular dynamics of phytochemicals of A. adenophora done with Mpro and ACE2 virtually and<br>found that phytochemicals BODO and 5GDE, were potential blockers of<br>Mpro and ACE2.These plant materials are extremely abundant, convenient to harvest and easy to collect.This will lead to cost effective drug<br>can be develop. ...
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