Open AccessDual targeting of RdRps of SARS-CoV-2 and the mucormycosis-causing fungus: an in silico perspective
Author(s) -
Abdo A. Elfiky
Publication year - 2022
Publication title -
future microbiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.797
H-Index - 82
eISSN - 1746-0921
pISSN - 1746-0913
DOI - 10.2217/fmb-2022-0083
Subject(s) - in silico , docking (animal) , biology , computational biology , chemistry , biochemistry , medicine , gene , nursing
During the past few months, mucormycosis has been associated with SARS-CoV-2 infections. Molecular docking combined with molecular dynamics simulation is utilized to test nucleotide-based inhibitors against the RdRps of SARS-CoV-2 solved structure and Rhizopus oryzae RdRp model built in silico . The results reveal a comparable binding affinity of sofosbuvir, galidesivir, ribavirin and remdesivir compared with the physiological nucleotide triphosphates against R. oryzae RdRp as well as the SARS-CoV-2 RdRp as reported before. Additionally, other compounds such as setrobuvir, YAK, IDX-184 and modified GTP compounds 2, 3 and 4 show potential calculated average binding affinities against R. oryzae RdRp. The present in silico study suggests the dual inhibition potential of the recommended drugs and compounds against SARS-CoV-2 and R. oryzae RdRps.