ArticleiScience2021
High-throughput rational design of the remdesivir binding site in the RdRp of SARS-CoV-2: implications for potential resistance.
Article in iScience, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 52 papers.
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Who cites it
52 citing papers in PubMed, 81 citations in OpenAlex.
- Discovering novel multi-target compounds against aspartyl viral polymerases via ligand-based pharmacophore and structure-based screening.Scientific reports · 2026Article
- SARS-CoV-2 drug resistance and therapeutic approaches.Heliyon · 2025Review
- The impact of remdesivir on SARS-CoV-2 evolution in vivo.JCI insight · 2025Article
- High resistance barrier and prophylactic protection in preclinical models of SARS-CoV-2 with two siRNA combination.Nucleic acids research · 2025Article
- Plausible mechanism of drug resistance and side-effects of COVID-19 therapeutics: a bottleneck for its eradication.Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences · 2024Review
- Recent Advances of Nipah Virus Disease: Pathobiology to Treatment and Vaccine Advancement.Journal of microbiology (Seoul, Korea) · 2024Review
- Article
- Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2.Viruses · 2023Article
- Structure-Based Drug Design of RdRp Inhibitors against SARS-CoV-2.Topics in current chemistry (Cham) · 2023Review
- Article
- Computational Protein Design for COVID-19 Research and Emerging Therapeutics.ACS central science · 2023Review
- Investigation of protein-protein interactions and hotspot region on the NSP7-NSP8 binding site in NSP12 of SARS-CoV-2.Frontiers in molecular biosciences · 2023Article
- Article
- Recent advances in small-molecular therapeutics for COVID-19.Precision clinical medicine · 2022Review
- Hotspot residues and resistance mutations in the nirmatrelvir-binding site of SARS-CoV-2 main protease: Design, identification, and correlation with globally circulating viral genomes.Biochemical and biophysical research communications · 2022Article
- Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins.Journal of biomolecular structure & dynamics · 2022Article
- A Comprehensive Review on the Efficacy of Several Pharmacologic Agents for the Treatment of COVID-19.Life (Basel, Switzerland) · 2022Review
- An update on inhibitors targeting RNA-dependent RNA polymerase for COVID-19 treatment: Promises and challenges.Biochemical pharmacology · 2022Review
- Investigation of SARS-CoV-2 lineages and mutations circulating in a university-affiliated hospital in South Korea analyzed using Oxford Nanopore MinION sequencing.Osong public health and research perspectives · 2022Article
- An integrated understanding of the evolutionary and structural features of the SARS-CoV-2 spike receptor binding domain (RBD).International journal of biological macromolecules · 2022Article
Corrections and comments
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Authors and funding
4 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The use of remdesivir to treat COVID-19 will likely continue before clinical trials are completed. Due to the lengthening pandemic and evolving nature of the virus, predicting potential residues prone to mutation is crucial for the management of remdesivir resistance. Using a rational ligand-based interface design complemented with mutational mapping, we generated a total of 100,000 mutations and provided insight into the functional outcomes of mutations in the remdesivir-binding site in nsp12 subunit of RdRp. After designing 46 residues in the remdesivir-binding site of nsp12, the designs retained 97%-98% sequence identity, suggesting that very few mutations in nsp12 are required for SARS-CoV-2 to attain remdesivir resistance. Several mutants displayed decreased binding affinity to remdesivir, suggesting drug resistance. These hotspot residues had a higher probability of undergoing selective mutation and thus conferring remdesivir resistance. Identifying the potential residues prone to mutation improves our understanding of SARS-CoV-2 drug resistance and COVID-19 pathogenesis.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.