ArticleMolecules (Basel, Switzerland)2022
In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 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
31 citing papers in PubMed.
- In Silico Identification of Novel Leads as Potential DPP-IV Inhibitors as Antidiabetic Agents Using Virtual Screening.ACS omega · 2026Article
- An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation.Frontiers in bioinformatics · 2026Article
- Investigation of Novel Etoricoxib Analogues as Potential COX-II Inhibitors through a Bioisosteric Strategy, ADMET Evaluations, Docking Studies, and Molecular Dynamics Simulations.Current computer-aided drug design · 2026Article
- In silico discovery and experimental validation of natural derivatives as inhibitor of phosphoinositide Kinase, PIKfyve.Journal of computer-aided molecular design · 2025Article
- Design and Development of Sulfonamide-Chalcones as Antiepileptic Candidates: Computational and Zebrafish-Based Validation Approaches.ACS omega · 2025Article
- Voacangine targeting of PI3K/Akt/ERK via the knockdown of inflammation in DEN-induced liver cancer: in vivo and in silico approach.Journal of molecular histology · 2025Article
- Repurposing FDA-approved drugs for combating tigecycline resistance in Acinetobacter baumannii: in silico screening against BaeR protein.Molecular diversity · 2025Article
- Unveiling the Polypharmacological Potency of FDA-Approved Rebamipide for Alzheimer's Disease.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Article
- Multitargeted Docking, DFT-Based Optimisation, Pharmacokinetics, and MD Simulation Reveal 6-Oxidopamine HBr as a Multitargeted Inhibitor of Cervical Cancer Proteins.Current medicinal chemistry · 2025Article
- Environment benign synthesis of 5-acyl-4-hydroxypyridin-2(1Future medicinal chemistry · 2024Article
- Multitargeted docking approach reveals droxidopa against DNA replication and repair-related protein of cervical cancer.Scientific reports · 2024Article
- Phytoconstituents of Citrus limon (Lemon) as Potential Inhibitors Against Multi Targets of SARS-CoV-2 by Use of Molecular Modelling and In Vitro Determination Approaches.ChemistryOpen · 2024Article
- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
- Antimigraine activity of Asarinin by OPRM1 pathway with multifaceted impacts through network analysis.Scientific reports · 2024Article
- Chlordiazepoxide against signalling, receptor and regulatory proteins of breast cancer: a structure-based in-silico approach.Medical oncology (Northwood, London, England) · 2024Article
- Structure-based multitargeted docking screening, pharmacokinetics, DFT, and dynamics simulation studies reveal mitoglitazone as a potent inhibitor of cellular survival and stress response proteins of lung cancer.Medical oncology (Northwood, London, England) · 2024Article
- Structure-Based In Silico Approaches Reveal IRESSA as a Multitargeted Breast Cancer Regulatory, Signalling, and Receptor Protein Inhibitor.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Targeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants.Scientific reports · 2024Article
- Delineated 3-1-BenCarMethInYlPro-Phosphonic Acid's Adroit Activity against Lung Cancer through Multitargeted Docking, MM\GBSA, QM-DFT and Multiscale Simulations.International journal of molecular sciences · 2024Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
For the last few years, the world has been going through a difficult time, and the reason behind this is severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), one of the significant members of the Coronaviridae family. The major research groups have shifted their focus towards finding a vaccine and drugs against SARS-CoV-2 to reduce the infection rate and save the life of human beings. Even the WHO has permitted using certain vaccines for an emergency attempt to cut the infection curve down. However, the virus has a great sense of mutation, and the vaccine's effectiveness remains questionable. No natural medicine is available at the community level to cure the patients for now. In this study, we have screened the vast library of experimental drugs of Drug Bank with Schrodinger's maestro by using three algorithms: high-throughput virtual screening (HTVS), standard precision, and extra precise docking followed by Molecular Mechanics/Generalized Born Surface Area (MMGBSA). We have identified 3-(7-diaminomethyl-naphthalen-2-YL)-propionic acid ethyl ester and Thymidine-5'-thiophosphate as potent inhibitors against the SARS-CoV-2, and both drugs performed impeccably and showed stability during the 100 ns molecular dynamics simulation. Both of the drugs are among the category of small molecules and have an acceptable range of ADME properties. They can be used after their validation in
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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.