ArticleJournal of biomolecular structure & dynamics2021
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2.
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 39 papers.
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Who cites it
39 citing papers in PubMed, 94 citations in OpenAlex.
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- Innovative strategy for extraction of green cardamom via super critical fluid extractor at different levels of pressure with its application against microorganisms in vitro and in silico.Bioresources and bioprocessing · 2025Article
- Comparative study of β-cyclodextrin derivatives with amlodipine inclusion complexes for enhanced solubility, drug release, and anticancer activity.International journal of pharmaceutics: X · 2025Article
- Selective Cleaning Enhances Machine Learning Accuracy for Drug Repurposing: Multiscale Discovery of MDM2 Inhibitors.Molecules (Basel, Switzerland) · 2025Article
- Water Migration through Enzyme Tunnels Is Sensitive to the Choice of Explicit Water Model.Journal of chemical information and modeling · 2025Article
- Discovery of F-18 labeled repurposed CNS drugs by computational strategy for effective tau imaging and alzheimer's diagnosis.PloS one · 2025Article
- Advance Screening of Bis-azetidinone Derivatives: Synthesis, Spectroscopy, Antioxidant and Antimicrobial Analysis with Molecular Docking Assessment.Current organic synthesis · 2025Article
- WGS-based screening of the co-chaperone protein DjlA-induced curved DNA binding protein A (CbpA) from a new multidrug-resistant zoonotic mastitis-causing Klebsiella pneumoniae strain: a novel molecular target of selective flavonoids.Molecular diversity · 2024Article
- Antiplasmodial potential of isolated xanthones from Mesua ferrea Linn. roots: an in vitro and in silico molecular docking and pharmacokinetics study.BMC complementary medicine and therapies · 2024Article
- New approach methods to assess developmental and adult neurotoxicity for regulatory use: a PARC work package 5 project.Frontiers in toxicology · 2024Article
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- Potency of Xanthone Derivatives fromMolecules (Basel, Switzerland) · 2023Article
- In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Main Protease among a PubChem Database of Avian Infectious Bronchitis Virus 3CLPro Inhibitors.Biomolecules · 2023Article
- Article
- A review on computer-aided chemogenomics and drug repositioning for rational COVID-19 drug discovery.Chemical biology & drug design · 2022Review
- Identification of hACE2-interacting sites in SARS-CoV-2 spike receptor binding domain for antiviral drugs screening.Virus research · 2022Article
- The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects.Biophysical chemistry · 2022Review
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The recent new contagion coronavirus 2019 (COVID-19) disease is a new generation of severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 which infected millions confirmed cases and hundreds of thousands death cases around the world so far. Molecular docking combined with molecular dynamics is one of the most important tools of drug discovery and drug design, which it used to examine the type of binding between the ligand and its protein enzyme. Global reactivity has important properties, which enable chemists to understand the chemical reactivity and kinetic stability of compounds. In this study, molecular docking and reactivity were applied for eighteen drugs, which are similar in structure to chloroquine and hydroxychloroquine, the potential inhibitors to angiotensin-converting enzyme (ACE2). Those drugs were selected from DrugBank. The reactivity, molecular docking and molecular dynamics were performed for two receptors ACE2 and [SARS-CoV-2/ACE2] complex receptor in two active sites to find a ligand, which may inhibit COVID-19. The results obtained from this study showed that
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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.