ArticleJournal of tropical medicine2022
Molecular Dynamics Simulation of Ligands from
Article in Journal of tropical medicine, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 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.
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Who cites it
27 citing papers in PubMed, 46 citations in OpenAlex.
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- Discovery of novel InhA inhibitors through structural bioinformatics and machine learning-driven QSAR screening of natural products.Biology methods & protocols · 2026Article
- Therapeutic potential ofIn silico pharmacology · 2026Article
- In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L.PloS one · 2026Article
- Development of substituted 2-(4-(sulfonyl)piperazin-1-yl)quinazoline molecular hybrids as a new class of antimalarials.RSC advances · 2025Article
- Enhancing Cytosolic Internalization of [International journal of molecular sciences · 2025Article
- Immunoinformatic based designing of highly immunogenic multi-epitope subunit vaccines to stimulate an adaptive immune response against Junin virus.Molecular diversity · 2025Article
- Exploration of Canarium odontophyllum fruit phytoconstituents as potential candidates against epilepsy using in silico studies.Journal, genetic engineering & biotechnology · 2025Article
- Computational and experimental design of L-amino acid-based alternatives to ketorolac.Scientific reports · 2025Article
- Staphylococcus aureus AgrA Modulators From South African Antimicrobial Plants.Chemistry & biodiversity · 2025Article
- Integrative Network Pharmacology and Molecular Docking Analyses on the Mechanisms of San-Zhong-Kui-Jian-Tang in Treating Oral Squamous Cell Carcinoma.Current medical science · 2025Article
- Repurposing Nirmatrelvir for Hepatocellular Carcinoma: Network Pharmacology and Molecular Dynamics Simulations Identify HDAC3 as a Key Molecular Target.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Virtual screening,Toxicology reports · 2025Article
- Medicinal Phytocompounds as Potential Inhibitors of p300-HIF1α Interaction: A Structure-Based Screening and Molecular Dynamics Simulation Study.Pharmaceuticals (Basel, Switzerland) · 2025Article
- The apoptotic and anti-proliferative effects of Neosetophomone B in T-cell acute lymphoblastic leukaemia via PI3K/AKT/mTOR pathway inhibition.Cell proliferation · 2025Article
- Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
COVID-19 in Indonesia is considered to be entering the endemic phase, and the population is expected to live side by side with the SARS-CoV 2 viruses and their variants. In this study, procyanidin, oleic acid, methyl linoleic acid, and vitexin, four compounds from binahong leaves-tropical/subtropical plant, were examined for their interactions with the major protease (Mpro) of the SARS-CoV 2 virus. Molecular dynamics simulation shows that procyanidin and vitexin have the best docking scores of -9.132 and -8.433, respectively. Molecular dynamics simulation also shows that procyanidin and vitexin have the best Root Mean Square Displacement (RMSD) and Root Mean Square Fluctuation (RMSF) performance due to dominant hydrogen, hydrophobic, and water bridge interactions. However, further strain energy calculation obtained from ligand torsion analyses, procyanidin and vitexin do not conform as much as quercetin as ligand control even though these two ligands have good performance in terms of interaction with the target protein.
Identifiers
What OpenQuestion 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 OpenQuestion graph.