In Silico Identification of Apigenin and Narcissin (Food-Flavonoids) as Potential Targets Against SARS-CoV-2 Viral Proteins: Comparison with the Effect of Remdesivir

Ayissi, Owona Vincent Brice; Rt, Galani Borris; Fewou, Moundipa Paul

doi:10.36959/377/356

Cited by 6 publications

(3 citation statements)

References 30 publications

(34 reference statements)

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“…Las pruebas de legibilidad de los materiales didácticos tuvieron aprobación del 81,6%, cuando se enriquecieron con visualización 3D basada en Molview, siendo muy factibles porque el porcentaje supera el 80% (Agustina et al, 2021). Múltiples estudios describen el uso de MolView, cómo generar la superficie del potencial electrostático molecular (Lakshminarayanan et al, 2021) y el uso de docking obtenido de Molview, para dibujar las estructuras de aglutinantes (Owona et al, 2021).…”

Section: Software Para La Enseñanza De La Químicaunclassified

Software educativo en la supervisión de la Química Inorgánica II

Rodrigues

2024

Educación Química

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Se dice que la Química es una ciencia abstracta, y para demostrar sus conceptos es necesario usar esquemas y representaciones, y todavía es considerada difícil de entender por muchos estudiantes. Debido a esto, el uso de las Tecnologías de la Información y la Comunicación (TIC), es una alternativa a la enseñanza de la Química, al llevar mecanismos de interacción al aula. En este contexto, el presente estudio buscó evaluar la funcionalidad de dos programas informáticos educativos en la enseñanza de Química Inorgánica II, dentro del Programa de Supervisión Académico de la Universidad Estatal de Ceará, Brasil. El estudio se llevó a cabo durante 10 meses (marzo - diciembre), con 2 grupos, se utilizó el software PhET y MolView, y se aplicaron pre-test, test y cuestionarios, que sirvieron como fuente de recolección de datos, con el fin de evaluar la viabilidad del software frente a los conceptos de Química Inorgánica II. Cuando ambos grupos utilizaron el software, se notó que la tasa de éxito de ambos grupos se volvió satisfactoria, y los estudiantes describieron que el software ayudó a comprender la Química Inorgánica II y que continuaron aplicando la tecnología a otras disciplinas.

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Section: Software Para La Enseñanza De La Químicaunclassified

Software educativo en la supervisión de la Química Inorgánica II

Rodrigues

2024

Educación Química

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“…Inhibiting ACE2 is a key strategy for managing Covid-19 (Koentjoro et al, 2020). The inhibition of 7BTF (SARS-COV-2-RNA polymerase) has been proven to have a positive impact in Covid-19 treatment (Owona et al, 2021). The binding energy, H-bond donor, H-acceptor and bond length interaction of drug molecules and protein targets are given in Tables 8-10.…”

Section: Molecular Dockingmentioning

confidence: 99%

In Silico Molecular Docking of Phytochemical Compounds of Ocimum bacilicum Against Mutated SARS-CoV-2 Virus

Usharani,

Panneerselvam,

Flora

2023

Intern. J. Zool. Invest.

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The COVID-19 pandemic caused by the SARS-CoV-2 virus, which originated in Wuhan, China in 2019, spread globally resulting in millions of confirmed cases and deaths. To address this urgent need, the researchers explored the potential of natural remedies as an alternative to current existing synthetic drugs. In this study, the researchers virtually screened and docked the phytochemicals present in Ocimum basilicum against the targets of SARS-CoV-2. All the five phytocompounds (Apigenin, Xanthmicrol, Eriodictyol, Kaempferol and Luteolin) obeyed Lipinski rule of five. Among the selected ligand molecule, the ADME property of Eriodictyol was good. Further toxicity analysis revealed that there was no indication of hepatotoxicity, immunotoxicity, mutagenecity and cytotoxicity in Xanthomicrol, Eriodictyol and Kaempferol. The selected ligand molecules were subjected to Molecular Docking using AutoDockVina. Compared to other drug candidates, Eriodictyol showed better interaction against SARS-CoV-2 targets proteins COVID-19 main protease (PDB ID: 6LU7), SARS-CoV-2 RNA-dependent RNA polymerase (PDB ID:7BTF), and Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2) (PDB ID:1R4L) with binding energy of -7.7, -7.2 and -8.8 Kcal/mol. Eriodictyol as a ACE-2 inhibitor, could inhibit ACE-2 by altering its structural composition or by affecting glycosylation, which prevents ACE-2 from arriving to the surface and blocking the virus's ability to enter the host cell. Overall, the study suggests that natural remedies, such as the Eriodictyol present in Ocimum basilicum, may provide a potential alternative approach to the treatment of COVID-19. Further research is needed to explore the efficacy of these compounds and their potential as therapeutic agents.

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“…The main protease (M pro ) of SARS-CoV-2 can be inhibited by apigenin, suggesting that it may stop viral replication and lessen the severity of COVID-19(Matondo et al 2021). According to another in silico study, Apigenin and Narcissin are possible Covid-19 viral inhibitors because they directly bind to RNA polymerase and important viral proteins such as the primary protease and the spike-RBD(Owona et al 2021). 4.3 PalbinonePalbinone was originally discovered in Paeonia albi ora in 1993 and then in Paeonia delavayi in 2005(Kadota et al 1993; Smolecule 2023).…”

mentioning

confidence: 99%

Targeting SARS-CoV-2 main protease 3CL pro and human ACE2 with Paeonia Phytochemicals by in silico and in vitro Studies in Terms of Possible COVID- 19 Therapeutics

Bostancioglu,

Sandalli,

Almohazey

et al. 2023

Preprint

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As important medicinal herbs, Paeonia species have been used in ancient medicine. Although its therapeutic potential is well known, the potential efficacy of Paeonia phytochemicals against the emerging coronavirus (SARS-CoV-2) has yet to be tested. This study selected seventy-six Paeonia compounds to determine their potential druggable impact on SARS-CoV-2 main protease (3CLpro) and human ACE2 proteins. Structure-based virtual screening (SBVS) approach was performed by PyRx molecular docking software, including the Open Babel v2.4 and AutoDock 4.2.6 tools. The lowest affinity score and desired hydrogen bonding interactions were selected, and SwissADME was used to predict drug-likeness and pharmacokinetics properties. In addition, the potential cytotoxic effect of five Paeonia root extracts was tested in cancer (HCT116 and HeLa) and fibroblast (HFF) cell lines. The results showed that nine Paeonia ligands (catechin, apigenin, palbinone, kaempferol, paeoniflorigenone, eriodictyol, paeonilactone C, cassythicine, and 3-O-methylquercetin) were able to interact with SARS-CoV-2 at high affinity (from − 7.5 to -9.0 kJ/mol), as possible SARS-CoV-2 inhibitors. Molecular dynamics simulation (MDS) analysis revealed that five of these phytochemicals -cathecin, apigenin, palbinone, paeoniflorigenone, and eriadictyol- have the potential to act as effective compounds. In addition, the plant extracts at low concentrations is not cytotoxic for selected cell lines. Overall, this study points to the inhibitory potential of Paeonia phytochemicals as novel therapeutics against SARS-CoV-2. Their druggable potential can be tested in vivo in further studies.

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In Silico Identification of Apigenin and Narcissin (Food-Flavonoids) as Potential Targets Against SARS-CoV-2 Viral Proteins: Comparison with the Effect of Remdesivir

Cited by 6 publications

References 30 publications

Software educativo en la supervisión de la Química Inorgánica II

Software educativo en la supervisión de la Química Inorgánica II

In Silico Molecular Docking of Phytochemical Compounds of Ocimum bacilicum Against Mutated SARS-CoV-2 Virus

Targeting SARS-CoV-2 main protease 3CL pro and human ACE2 with Paeonia Phytochemicals by in silico and in vitro Studies in Terms of Possible COVID- 19 Therapeutics

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