Identification of phytochemicals from <i>Eclipta alba</i> and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation study

Moharana, Maheswata; Pattanayak, Subrat Kumar; Khan, Fahmida

doi:10.1080/07391102.2022.2085804

Cited by 13 publications

(2 citation statements)

References 70 publications

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“…Furthermore, the favorable physicochemical properties of Rosmarinic Acid, as analyzed using the Lipinski Rule, provide a strong foundation for the development of potential therapies for Hepatitis E. These findings contribute significantly to the efforts of controlling and treating this disease, while also opening avenues for further research to optimize the potential of Rosmarinic Acid as a Hepatitis E inhibitor. [32][33][34] The research findings provide important insights into the potential of Rosmarinic Acid as a Hepatitis E inhibitor. Through docking analysis using Pymol software, it was found that Rosmarinic Acid exhibited a strong affinity for the Tyrosine FYN protein associated with Hepatitis E. This indicates that Rosmarinic Acid has the potential to be an effective inhibitor in inhibiting the replication of the Hepatitis E virus.…”

Section: Resultsmentioning

confidence: 89%

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

Sunadi,

Al Aziz,

Fitri

et al. 2023

Pharmacogn J.

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This study aims to evaluate the potential of Rosmarinic Acid as an inhibitor against Hepatitis E by interacting with the active site of the Tyrosine FYN protein. Computational approaches were employed to predict the molecular interactions between Rosmarinic Acid and Tyrosine FYN. The research methodology involved the use of software such as Pymol, Pyrex, Protein Plus, and the Lepinski Rule. Docking analysis was conducted using Pymol to obtain information about the binding energy between Rosmarinic Acid and Tyrosine FYN. The results of the analysis showed that Rosmarinic Acid exhibited a Binding Affinity of -8.3, -8, and -7.9, indicating a strong affinity towards the target protein. Additionally, Root Mean Square Deviation (RMSD) values of 0, 15.905, and 17.014 were used to assess the stability of the formed protein-ligand complex. Analysis using Protein Plus revealed interactions between Rosmarinic Acid and Tyrosine FYN. Furthermore, analysis using the Lepinski Rule to examine the physicochemical properties of Rosmarinic Acid indicated that the molecule had a mass of 360, 5 hydrogen bond donors, 8 hydrogen bond acceptors, a log P value of 1.76, and a molar reactivity of 89.8. These findings highlight the potential of Rosmarinic Acid as an inhibitor of Hepatitis E through its interaction with the Tyrosine FYN protein, providing a basis for the development of potential new therapies in the treatment of this disease.

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Section: Resultsmentioning

confidence: 89%

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

Sunadi,

Al Aziz,

Fitri

et al. 2023

Pharmacogn J.

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“…Such virtual screening approach has also been followed in the previously reported studies by Mouhcine M. et al and Ejaz SA et al [57,58].Moreover, an in-silico experimentation regarding the virtual screening of inhibitors was performed in order to unveil the potential of Eclipta alba against the glycoprotein of Hepatitis C virus (HCV). It was found that oleanolic acid can be used as an inhibitor against the protein under study [59].…”

Section: Plos Onementioning

confidence: 99%

Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Sarwar,

Zahra,

Awan

et al. 2024

PLoS ONE

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Antibiotics are the drugs that are used for the management of microbial diseases. However, these conventional synthetic drugs can harmfully affect the human health. Since phytochemicals are extracted from natural sources and, are hence relatively safer for human health, they are the enticing alternatives in this regard. Cinnamon is also one of those plants which is being employed as herbal medication for centuries against certain microbial infections due its significant therapeutic effectiveness. A well-known pathogenic bacterium called H. pylori causes a wide range of illnesses in human body. This pathogen’s pathogenicity is determined by certain virulent proteins. In this study, some of such proteins, which included virB4, virB8, and virB9 were selected to evaluate the therapeutic efficiency of cinnamon compounds. These proteins were identified in different isolates of H. pylori. The structural modelling of all these proteins were performed initially in order to proceed them for molecular docking analysis. While, the docking studies illustrated that one of the cinnamon compounds, cinnamyl acetate, showed significant binding interactions with virB4 and virB9. However, benzyl benzoate which is another cinnamon compound, docked well with virB8. Afterwards, the MD simulations were incorporated to explore the interaction motions and structural stability of all the docked complexes. In this regard, the resultant maps of Bfactor, eigenvalues and elastic network model, among other factors ensured the structural stabilities of all the respective complexes. After these crucial estimations, benzyl benzoate and cinnamyl acetate underwent the ADMET investigation to assess their pharmacokinetic characteristics. SwissADME and ADMETLab 2.0 server were employed for this investigation. The compiled findings these servers revealed that both, benzyl benzoate and cinnamyl acetate, exhibited a significant level of pharmacokinetic and drug-likeness conformity.

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Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling

Khatun,

Dasgupta,

Islam

et al. 2024

Mol Divers

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Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation study

Cited by 13 publications

References 70 publications

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling

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