Exploring the effect of ritonavir and TMC-310911 on SARS-CoV-2 and SARS-CoV main
proteases: potential from a molecular perspective
#MMPMID33432269
Soremekun OS
; Omolabi KF
; Adewumi AT
; Soliman ME
Future Sci OA
2020[Nov]; 7
(1
): FSO640
PMID33432269
show ga
AIM: As coronavirus (CoV) disease 2019-associated pneumonia spreads globally,
there has been an urgent need to combat the spread and develop vaccines.
MATERIALS & METHODS: We used an integrated computational algorithm to explore the
binding mechanism of TMC-310911/ritonavir (RVT) with SARS-CoV-2 and SARS-CoV main
proteases. RESULTS: RVT and TMC-310911 had favorable interactions with the
proteases, and these high interactions are facilitated by some significant
residues such as Asn133, Gly195 and Gln192. Our study further implicated two
important rings in the structure of RVT as a possible chemical culprit in its
therapeutic activity. CONCLUSION: Although there are conflicting clinical results
on the therapeutic potency of RVT in the treatment of coronavirus disease 2019,
our findings provided molecular insight into the binding mechanism of TMC-310911
and RVT with SARS-CoV-2 and SARS-CoV main proteases.