Figure 4. Comparative molecular dynamics simulation analyses of the interactions of ivermectin, hydroxychloroquine and remdesivir with the viral proteins, human ACE2 and TMPRSS2.

(A) Binding dynamics of ivermectin isomers and remdesivir to viral S1 RBD. (B) Comparative binding dynamics of ivermectin isomers, remdesivir and hydroxychloroquine to viral S2 protein. (C) Dynamic changes in the binding of ivermectin isomers and remdesivir to NSP9 replicase of SARS-CoV-2. Eigen values showing binding stability of ivermectin isomers, remdesivir and hydroxychloroquine to (D) RNA-dependent RNA polymerase and (E) protease enzymes of the virus. Comparative binding efficacy of ivermectin isomers, remdesivir and hydroxychloroquine to (F) ACE2 receptor and (G) TMPRSS2 receptor of human.