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. 2021 Mar 11;15:1111–1133. doi: 10.2147/DDDT.S292805

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© 2021 Balkrishna et al.

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Flexibility analysis of the ACE2-RBD complex docked with withanone.

Notes: RMSD changes of backbone atoms (C, CA, N) of (A) the complex, (B and C) per residue RMSF (Cα atom only) of ACE2 (C) and RBD (D) during 50 ns simulation time, as observed in the presence and absence of withanone. (D) Comparison of electrostatic component of binding free energies in the ACE2-RBD complexes with and without withanone. Statistical significance was analyzed through Welch’s t-test and represented as * p<0.05.