ArticleChemico-biological interactions2021
Potent toxic effects of Taroxaz-104 on the replication of SARS-CoV-2 particles.
Article in Chemico-biological interactions, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
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- Design, synthesis, and biological activity evaluation of dihydromyricetin derivatives against SARS-CoV-2-Omicron virus.Journal of enzyme inhibition and medicinal chemistry · 2024Article
- Identification of a glycolysis-related miRNA Signature for Predicting Breast cancer Survival.Molecular biotechnology · 2024Article
- A Novel Pancreatic Cancer Hypoxia Status Related Gene Signature for Prognosis and Therapeutic Responses.Molecular biotechnology · 2024Review
- LncRNA MAGI2-AS3-Encoded Polypeptide Restrains the Proliferation and Migration of Breast Cancer Cells.Molecular biotechnology · 2024Article
- Potent Dual Polymerase/Exonuclease Inhibitory Activities of Antioxidant Aminothiadiazoles Against the COVID-19 Omicron Virus: A Promising In Silico/In Vitro Repositioning Research Study.Molecular biotechnology · 2024Article
- In Silico Study in MPO and Molecular Docking of the Synthetic Drynaran Analogues Against the Chronic Tinnitus: Modulation of the M1 Muscarinic Acetylcholine Receptor.Molecular biotechnology · 2024Article
- Predictive Assessment of the Antiviral Properties ofAdvances in virology · 2024Article
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- Strong Dual Antipolymerase/Antiexonuclease Actions of Some Aminothiadiazole Antioxidants: A PromisingAdvances in redox research · 2023Article
- Potential inhibitory properties of structurally modified quercetin/isohamnetin glucosides against SARS-CoV-2 Mpro; molecular docking and dynamics simulation strategies.Informatics in medicine unlocked · 2023Article
- Evaluation of a series of nucleoside analogs as effective anticoronaviral-2 drugs against the Omicron-B.1.1.529/BA.2 subvariant: A repurposing research study.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2023Article
- Computational identification of differentially-expressed genes as suggested novel COVID-19 biomarkers: A bioinformatics analysis of expression profiles.Computational and structural biotechnology journal · 2023Article
- In Silico Models for Anti-COVID-19 Drug Discovery: A Systematic Review.Advances in pharmacological and pharmaceutical sciences · 2023Review
- Association between dietary antioxidant quality score and severity of coronavirus infection: a case-control study.Frontiers in nutrition · 2023Article
- Efficacy and safety evaluation of Azvudine in the prospective treatment of COVID-19 based on four phase III clinical trials.Frontiers in pharmacology · 2023Article
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- Evaluation of the efficacy and safety of nirmatrelvir/ritonavir co-administration inpatients with rheumatic disease infected with SARS-CoV-2: a real-world study.Frontiers in pharmacology · 2023Article
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1 author.
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Abstract
Polyphenolics and 1,3,4-oxadiazoles are two of the most potent bioactive classes of compounds in medicinal chemistry, since both are known for their diverse pharmacological activities in humans. One of their prominent activities is the antimicrobial/antiviral activities, which are much apparent when the key functional structural moieties of both of them meet into the same compounds. The current COVID-19 pandemic motivated us to computationally screen and evaluate our library of previously-synthesized 2-(3,4,5-trihydroxyphenyl)-1,3,4-oxadiazoles against the major SARS-CoV-2 protein targets. Interestingly, few ligands showed promising low binding free energies (potent inhibitory interactions/affinities) with the active sites of some coronaviral-2 enzymes, specially the RNA-dependent RNA polymerase (nCoV-RdRp). One of them was 5,5'-{5,5'-[(1R,2R)-1,2-dihydroxyethane-1,2-diyl]bis(1,3,4-oxadiazole-5,2-diyl)}dibenzene-1,2,3-triol (Taroxaz-104), which showed significantly low binding energies (-10.60 and -9.10 kcal/mol) with nCoV-RdRp-RNA and nCoV-RdRp alone, respectively. These binding energies are even considerably lower than those of remdesivir potent active metabolite GS-443902 (which showed -9.20 and -7.90 kcal/mol with the same targets, respectively). Further computational molecular investigation revealed that Taroxaz-104 molecule strongly inhibits one of the potential active sites of nCoV-RdRp (the one with which GS-443902 molecule mainly interacts), since it interacts with at least seven major active amino acid residues of its predicted pocket. The successful repurposing of Taroxaz-104 has been achieved after the promising results of the anti-COVID-19 biological assay were obtained, as the data showed that Taroxaz-104 exhibited very significant anti-COVID-19 activities (anti-SARS-CoV-2 EC
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