ReviewJournal of molecular liquids2022
Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review.
Review in Journal of molecular liquids, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 105 papers.
What it found
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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
105 citing papers in PubMed, 241 citations in OpenAlex.
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- Which Metrics Best Capture Protein Structural Changes in Molecular Dynamics Simulations? Evaluating Score Combinations and Force-Field Effects.Journal of chemical information and modeling · 2026Article
- Structural Dynamics and Susceptibility of Aminonaphthoquinone-Chalcone Hybrids Against Human Tyrosinase.International journal of molecular sciences · 2026Article
- Design, Synthesis, and Biological Evaluation of Biphenylsulfonyl Indole-Based Thiosemicarbazones as Potential AChE and CA I-II Inhibitors.Archiv der Pharmazie · 2026Article
- Pharmacophore-based virtual screening, molecular docking, MD simulation, MM-GBSA energy calculation and DFT analysis for theRSC advances · 2026Article
- Network toxicology deciphers micro- and nanoplastics-mediated mixture hazard, predictive risk assessment, and regulatory translation.Archives of toxicology · 2026Review
- Reviewing the Computational Landscape of Drug Repurposing: Evolution from Structure-Based Methods to LLM-Based Methods.Biomolecules · 2026Review
- DynamicDTA: Drug-Target Binding Affinity Prediction Using Dynamic Descriptors and Graph Representation.Interdisciplinary sciences, computational life sciences · 2026Article
- Integrated bioactivity assessment of the cyanobacterium plectonema terebrans extract: an in vitro and in silico study.Antonie van Leeuwenhoek · 2026Article
- Identification of small molecule inhibitors for the Brachyspira pilosicoli glutamate racemase (Bp-MurI) enzyme using a computational and experimental approach.Scientific reports · 2026Article
- Machine learning-guided rational engineering of ACE2-derived peptides for broad-spectrum neutralization of SARS-CoV-2 variants.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2026Article
- Computational Identification of Potential Novel Allosteric IHF Inhibitors Using QSAR Modeling to Inhibit Plasmid-Mediated Antibiotic Resistance.International journal of molecular sciences · 2026Article
- Quercetin as a promising HIS-C inhibitor and novel therapeutic against antibacterial drug-resistant Acinetobacter baumannii: in vitro and in silico insights.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Sanguinarine and Doxorubicin Inhibit Heat Shock Protein HSPA5 and Trigger ER Stress in Breast Cancer.Cell biochemistry and biophysics · 2026Article
- A Machine Learning-Guided Approach for Identifying Potential HCAR1 Antagonists in Lactate-Driven Cancers.ACS omega · 2026Article
- Computational optimization of DEK1 calpain domain solubility through integrated structural modelling and data-driven targeted mutagenesis.Scientific reports · 2026Article
- Integrative biochemical and computational evaluation of methyl eugenol, naphthalene, and linalool as natural multitarget therapeutics for smoking cessation-related metabolic disturbances.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics.Molecular diversity · 2026Article
- Genomic structural equation modeling reveals shared genetic structure of cardiac function and structure-function association studies of CLCNKA mutations.Scientific reports · 2026Article
- Chrysin and Luteolin from Moroccan Propolis to Prevent Aggressive Periodontitis Caused byPharmaceuticals (Basel, Switzerland) · 2026Article
45 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Since the commencement of the novel Coronavirus, the disease has quickly turned into a worldwide crisis so that there has been growing attention in discovering possible hit compounds for tackling this pandemic. Discovering standard treatment strategies is a serious challenge because little information is available about this emerged infectious virus. Regarding the high impact of time, applying computational procedures to choose promising drugs from a catalog of licensed medications provides a precious chance for combat against the life-threatening disorder of COVID-19. Molecular dynamics (MD) simulation is a promising approach for assessing the binding affinity of ligand-receptor as well as observing the conformational trajectory of docked complexes over time. Given that many computational studies are performed using MD along with the molecular docking on various candidates as antiviral inhibitors of COVID-19 protease, there is a demand to conduct a comprehensive review of the most important studies to reveal and compare the potential introduced agents that this study covers this defect. In this context, the present review intends to prepare an overview of these studies by considering RMSD, RMSF, radius of gyration, binding free energy, and Solvent-Accessible Surface Area (SASA) as effective parameters for evaluation. The outcomes will offer a road map for adjusting antiviral inhibitors, which can facilitate the selection and development of drug candidates for use in the medical therapy. Finally, the molecular modeling approaches rendered by this study may be valuable for future computational studies.
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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.