Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking

Vlasiou, Manos C.; Pafti, Kyriaki S.

doi:10.1016/j.comtox.2021.100157

Cited by 28 publications

(16 citation statements)

References 34 publications

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“…Molecular docking has many benefits, including the system's capacity to check broad compound databases at low costs compared to experiments [33]. Molecular modelling is used to predict the compound's possible mode and determine the direction of the best pose from the optimizing structure [34].…”

Section: Resultsmentioning

confidence: 99%

Molecular Docking Study of Nutmeg (Myristica Fragrans) Constituents as Anti-Skin Cancer Agents

Fitriani

Ansory

2021

JKPK

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<p>Molecular docking analysis was carried out to understand better the interaction between DHODH and inhibitor from nutmeg in this series. The nutmeg constituent binding orientations in the active site of DHODH was seen in a molecular docking analysis and helped design a potentially new inhibitor. This work aimed to study the molecular docking of nutmeg constituents with the DHODH inhibitor using a computer-aided drug design. Molecular docking using AutoDock 4.2 was done to explore the models of binding complexes. The 3D structure was derived using Discovery Studio to investigate the essential chemical interaction of complex structures. Dihydroguaiaretic acid was the most potent ligand having a docking score of -9.3 kcal/mol. This value was better than the standard drug 5-FU. The dihydroguaiaretic acid structure interacted with Tyr365 and Thr63 through a hydrogen bond similar to the native ligand. These results suggest that nutmeg seed could serve as the lead compound for potent DHODH inhibitors against skin.</p>

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Section: Resultsmentioning

confidence: 99%

Molecular Docking Study of Nutmeg (Myristica Fragrans) Constituents as Anti-Skin Cancer Agents

Fitriani

Ansory

2021

JKPK

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“…MEP maps created with computational methods estimate sites that are especially sensitive to electrophilic and nucleophilic interactions of molecular structures before molecular docking [103][104][105]. Software programs that researchers frequently use include AMBER, AVOGADRO, DMOL3, GAUSSIAN, HYPERCHEM, JAGUAR, and MOE [106][107][108][109][110][111][112][113][114].…”

Section: Computer Aided Drug Designmentioning

confidence: 99%

“…The drug design process has useful multi-step tools to avoid time-consuming and expensive investigation [113]. This process has two different approaches: Structure-based or ligand-based computer-aided drug design [114][115][116][117][118][119]. Both methods are suitable for SARS-CoV-2 and lots of results have been obtained for use in clinical treatment.…”

Section: Computer Aided Drug Designmentioning

confidence: 99%

A Multidisciplinary Approach to Coronavirus Disease (COVID-19)

Ertürk

Şahin

et al. 2021

Molecules

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Since December 2019, humanity has faced an important global threat. Many studies have been published on the origin, structure, and mechanism of action of the SARS-CoV-2 virus and the treatment of its disease. The priority of scientists all over the world has been to direct their time to research this subject. In this review, we highlight chemical studies and therapeutic approaches to overcome COVID-19 with seven different sections. These sections are the structure and mechanism of action of SARS-CoV-2, immunotherapy and vaccine, computer-aided drug design, repurposing therapeutics for COVID-19, synthesis of new molecular structures against COVID-19, food safety/security and functional food components, and potential natural products against COVID-19. In this work, we aimed to screen all the newly synthesized compounds, repurposing chemicals covering antiviral, anti-inflammatory, antibacterial, antiparasitic, anticancer, antipsychotic, and antihistamine compounds against COVID-19. We also highlight computer-aided approaches to develop an anti-COVID-19 molecule. We explain that some phytochemicals and dietary supplements have been identified as antiviral bioproducts, which have almost been successfully tested against COVID-19. In addition, we present immunotherapy types, targets, immunotherapy and inflammation/mutations of the virus, immune response, and vaccine issues.

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some of them have shown promising results [9]. The use of computer-aided drug discovery, which was previously limited to organic molecules, has started to be used to metal complexes, opening new opportunities and examples [10].Overall, more research should be done in this promising area of metal-based drugs, not just for antiviral therapies, but also for other areas where small inhibitors of target proteins are needed.

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mentioning

confidence: 99%

“…some of them have shown promising results [9]. The use of computer-aided drug discovery, which was previously limited to organic molecules, has started to be used to metal complexes, opening new opportunities and examples [10].…”

mentioning

confidence: 99%