ArticleJournal of biomolecular structure & dynamics2022
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches.
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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The trial behind it
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Who cites it
30 citing papers in PubMed, 69 citations in OpenAlex.
- Designing potent and immunogenic epitope based peptide vaccine against all serotypes of DENV via structural, physico-chemical and immunoinformatics-based approaches.Scientific reports · 2026Article
- Rational in silico design of PPARγ agonists for type 2 diabetes: an integrated study using pharmacophore modeling, 3D-QSAR, molecular docking, MD simulations, DFT, and toxicity prediction.Molecular diversity · 2026Article
- Ambroxol's Role in PTZ-Induced Anxiety-Like Conditions in Mice: Targeting Neuroinflammation and Oxidative Stress via In Vivo and In Silico Approaches.Molecular neurobiology · 2025Article
- Kaempferols from Echinacea purpurea demonstrate anti-cancer potential by targeting anexelekto in breast cancer therapy using chemoinformatics approach.Discover oncology · 2025Article
- Machine Learning-Based High-Throughput Screening, Molecular Modeling and Quantum Chemical Analysis to Investigate Mycobacterium tuberculosis MetRS Inhibitors.ChemistryOpen · 2025Article
- Chemical Biology Meets Metabolomics: The Response of Barley Seedlings to 3,5-Dichloroanthranilic Acid, a Resistance Inducer.Molecules (Basel, Switzerland) · 2025Article
- In-silico screening, molecular dynamics simulation and ADME evaluation ofIn silico pharmacology · 2025Article
- Comprehensive review on COVID-19: etiology, pathogenicity, and treatment.Frontiers in medicine · 2025Review
- In Silico Exploration of Isoxazole Derivatives of Usnic Acid: Novel Therapeutic Prospects Against α-Amylase for Diabetes Treatment.Cell biochemistry and biophysics · 2024Article
- Acridones as promising drug candidates against Oropouche virus.Current research in microbial sciences · 2024Article
- The search for an antiviral lead molecule to combat the neglected emerging Oropouche virus.Current research in microbial sciences · 2024Article
- Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations.In silico pharmacology · 2024Article
- Mulberroside F improves airway hyperresponsiveness and inflammation in asthmatic mice.The Kaohsiung journal of medical sciences · 2023Article
- Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study.Journal of molecular modeling · 2023Article
- Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach.Scientific reports · 2023Article
- Inhibition of SARS-CoV2 viral infection with natural antiviral plants constituents: An in-silico approach.Journal of King Saud University. Science · 2023Article
- Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors.Molecules (Basel, Switzerland) · 2023Article
- Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and cubebin for the inhibition of the main protease of SARS-CoV-2.Journal of molecular liquids · 2023Article
- Article
- Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations.International journal of molecular sciences · 2023Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The recently emerged COVID-19 has been declared a pandemic by the World Health Organization as to date; no therapeutic drug/vaccine is available for the treatment. Due to the lack of time and the urgency to contain the pandemic, computational screening appears to be the best tool to find a therapeutic solution. Accumulated evidence suggests that many phyto-compounds possess anti-viral activity. Therefore, we identified possible phyto-compounds that could be developed and used for COVID-19 treatment. In particular, molecular docking was used to prioritize the possible active phyto-compounds against two key targets namely RNA dependent RNA polymerase (RdRp) and main protease (M
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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 Socratic graph.