Abstract
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.
Keywords: RdRp; SARS-CoV-2; computational drug design; drug repurposing; mucormycosis; nucleotide inhibitors.
【저자키워드】 Drug repurposing, SARS-CoV-2, Mucormycosis, RdRP, computational drug design, nucleotide inhibitors., 【초록키워드】 Drug repurposing, molecular docking, Remdesivir, drug, docking, molecular dynamics, in silico, ribavirin, sofosbuvir, inhibitors, binding affinity, Molecular dynamics simulation, Mucormycosis, RdRP, inhibitor, SARS-CoV-2 infections, SARS-CoV-2 RdRp, nucleotide, Galidesivir, Compound, average, present, other compounds, Computational drug, IDX-184, Setrobuvir, RdRps, reported, calculated, comparable, GTP, other compound, physiological nucleotide, Rhizopus, the SARS-CoV-2, 【제목키워드】 in silico, Perspective,