ArticleComputational toxicology (Amsterdam, Netherlands)2021
Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking.
Article in Computational toxicology (Amsterdam, Netherlands), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Characterization of beddomeilactone amide as bacterial DNA gyrase inhibitor: in vitro evaluation and computational insights.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Article
- Nootkatone as a multi-target modulator of the PD-L1/PD-1 signaling in pancreatic cancer: network pharmacology, docking, molecular dynamics, and DFT analysis.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Article
- MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer's Disease.Pharmaceuticals (Basel, Switzerland) · 2023Article
- A Comprehensive Survey on the Expediated Anti-COVID-19 Options Enabled by Metal Complexes-Tasks and Trials.Molecules (Basel, Switzerland) · 2023Review
- DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine.Journal of molecular structure · 2023Article
- Interaction of copper potential metallodrugs with TMPRSS2: A comparative study of docking tools and its implications on COVID-19.Frontiers in chemistry · 2023Article
- Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein: The Xanthohumol Hypothesis.Molecules (Basel, Switzerland) · 2022Article
- Development of Metal Complexes for Treatment of Coronaviruses.International journal of molecular sciences · 2022Article
- Exploring the Role of Heavy Metals and Their Derivatives on the Pathophysiology of COVID-19.Biological trace element research · 2022Review
- Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate.International journal of molecular sciences · 2022Article
- Vanadium as potential therapeutic agent for COVID-19: A focus on its antiviral, antiinflamatory, and antihyperglycemic effects.Journal of trace elements in medicine and biology : organ of the Society for Minerals and Trace Elements (GMS) · 2022Review
- A Multidisciplinary Approach to Coronavirus Disease (COVID-19).Molecules (Basel, Switzerland) · 2021Review
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2 authors.
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Abstract
We are still facing a Covid-19 pandemic these days and after the aggressively infection control measures taken by the governments in the whole world, there is a need of a rapid pharmaceutical solution in order to control this crisis. The computer aided chemistry and molecular docking is a rapid tool for drug screening and investigation. Moreover, more metal-based drugs are tested daily by research institutes for their antiviral activity. Here, we make use of theoretical studies on previously published biological active complex molecules of vanadium as an example of evaluating possible drug candidates before entering the laboratory. We used DFT calculation studies for structural elucidation and optimization of the molecules and molecular docking studies on several Covid-19 related proteins. Our findings suggest that drug discovery should always be computer -aided. Additionally, it is found that Vtocdea and VXn molecules are seem to be good candidates for further studies as antiviral agents.
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