ArticleJournal of biomolecular structure & dynamics2021
In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2.
Article in Journal of biomolecular structure & dynamics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Exploring the mechanism of Radix Bupleuri in the treatment of depression combined with SARS-CoV-2 infection through bioinformatics, network pharmacology, molecular docking, and molecular dynamic simulation.Metabolic brain disease · 2025Article
- Molecular docking, pharmacological profiling, and MD simulations of glycolytic inhibitors targeting novel SARS CoV-2 main protease and spike protein.In silico pharmacology · 2025Article
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- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
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- Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer.Journal of translational medicine · 2023Article
- In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate theMetabolites · 2022Article
- In silico design of EGFRHeliyon · 2022Article
- Developing New Treatments for COVID-19 through Dual-Action Antiviral/Anti-Inflammatory Small Molecules and Physiologically Based Pharmacokinetic Modeling.International journal of molecular sciences · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Point-specific interactions of isovitexin with the neighboring amino acid residues of the hACE2 receptor as a targeted therapeutic agent in suppressing the SARS-CoV-2 influx mechanism.Journal of advanced veterinary and animal research · 2022Article
- Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease.Journal of biomolecular structure & dynamics · 2022Article
- Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2.Computational and structural biotechnology journal · 2022Review
- Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injury.Journal of advanced veterinary and animal research · 2021Article
- Current status and strategic possibilities on potential use of combinational drug therapy against COVID-19 caused by SARS-CoV-2.Journal of biomolecular structure & dynamics · 2021Review
- Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2.Journal of molecular structure · 2021Article
- Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLJournal of biomolecular structure & dynamics · 2021Article
- Lipid polymer hybrid nanocarriers as a combinatory platform for different anti-SARS-CoV-2 drugs supported by computational studies.RSC advances · 2021Article
- Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations.Chemical physics letters · 2021Article
- Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation.Journal of biomolecular structure & dynamics · 2021Article
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2 authors.
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Abstract
The global health emergency of novel COVID-19 is due to severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Currently there are no approved drugs for the treatment of coronaviral disease (COVID-19), although some of the drugs have been tried. Chloroquine is being widely used in treatment of SARS-CoV-2 infection. Hydroxychloroquine, the derivative of Chloroquine shows better inhibition than Chloroquine and has in vitro activity against SARS-CoV-2 also used to treat COVID-19. To study the interactions of Chloroquine and derivatives of Chloroquine with SARS-CoV-2, series of computational approaches like pharmacophore model, molecular docking, MM_GBSA study and ADME property analysis are explored. The pharmacophore model and molecular docking study are used to explore the structural properties of the compounds and the ligand-receptor (
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