ArticleInternational journal of molecular sciences2024
Molecular Insights into Structural Dynamics and Binding Interactions of Selected Inhibitors Targeting SARS-CoV-2 Main Protease.
Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
5 citing papers in PubMed.
- Novel indole-based sulfonate and sulfamate derivatives as potent and selective urease inhibitors targeting Helicobacter pylori: a promising therapeutic strategy.Gut pathogens · 2026Article
- Deciphering Pharmacological Targets of Plumbagin in Cisplatin-resistant Ovarian Cancer Model usingCurrent pharmaceutical design · 2026Article
- Marine-derived phlorotannins: sustainable inhibitors of multiple virulence factors in Pseudomonas aeruginosa.AMB Express · 2025Article
- In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer's disease treatment.Scientific reports · 2025Article
- Investigating the Post-Mortem Risk of Transmission of SARS-CoV-2 Virus in Cadaveric Tissues: A Systematic Review of the Literature.Microorganisms · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
The SARS-CoV-2 main protease (Mpro, also known as 3CLpro) is a key target for antiviral therapy due to its critical role in viral replication and maturation. This study investigated the inhibitory effects of Bofutrelvir, Nirmatrelvir, and Selinexor on 3CLpro through molecular docking, molecular dynamics (MD) simulations, and free energy calculations. Nirmatrelvir exhibited the strongest binding affinity across docking tools (AutoDock Vina: -8.3 kcal/mol; DiffDock: -7.75 kcal/mol; DynamicBound: 7.59 to 7.89 kcal/mol), outperforming Selinexor and Bofutrelvir. Triplicate 300 ns MD simulations revealed that the Nirmatrelvir-3CLpro complex displayed high conformational stability, reduced root mean square deviation (RMSD), and a modest decrease in solvent-accessible surface area (SASA), indicating enhanced structural rigidity. Gibbs free energy analysis highlighted greater flexibility in unbound 3CLpro, stabilized by Nirmatrelvir binding, supported by stable hydrogen bonds. MolProphet prediction tools, targeting the Cys145 residue, confirmed that Nirmatrelvir exhibited the strongest binding, forming multiple hydrophobic, hydrogen, and π-stacking interactions with key residues, and had the lowest predicted IC
Indexed as
Identifiers
What Socratic holds
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 Socratic graph.