pone.0291892.g005.tif (938.41 kB)
Molecular dynamic simulations of WT and P822L.
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posted on 2024-03-14, 17:40 authored by Amirah Azzeri, Nurul Azmawati Mohamed, Saarah Huurieyah Wan Rosli, Muttaqillah Najihan Abdul Samat, Zetti Zainol Rashid, Muhamad Arif Mohamad Jamali, Muhammad Zarul Hanifah Md Zoqratt, Muhammad Azamuddeen Mohammad Nasir, Harpreet Kaur Ranjit Singh, Liyana AzmiThe stability of the WT apo form of Bat SARS-CoV PLpro homodimer (green) and P822L (orange) were evaluated using (A) RMSD, (B) SASA, (C) Rg and (D) RMSF simulations, which was plotted for both chain A (left) and chain B (right). In Chain B, a zoomed view of residues 3–150 was provided to highlight the fluctuations of the P822L mutant. Our simulations demonstrate that P822L is stabler than the WT.
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values &# 8212using molecular dynamicsmuch stabler proteinenforce control measurescorrelation analysis showedhighest occurring mutationsamino acid mutationshigher mutation ratescertain patients get2 mutation frequenciesp822l mutationhigher numberfrequency analysistracking emergencethus deservesignificant tendencysettings especiallysequencing surveillancesequencing platformsplpro representsplpro proteaseorf1a regionoccur withinnsp3 p822lnovel variantsincome countieshelp determinegenomic surveillanceconsistent radiusclinical status
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