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doi:10.13040/ijpsr.0975-8232.7(6).2699-19

Cited by 2 publications

(1 citation statement)

References 31 publications

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“…32 One of the most famous molecular docking software packages, AutoDock Vina, combines a fast stochastic conformational search method with accurate and well-rated force-field-based and empirical scoring systems. 33,34 The structure of neuraminidase was obtained from the RCSB database (PDB Id: 4ks2) Influenza neuraminidase in complex with an antiviral compound (1SJ) 35 as shown in the figure 1. In 1999, the Food and Drug Administration (FDA) approved Oseltamivir (italique) as a neuraminidase inhibitor.…”

Section: Molecular Dockingmentioning

confidence: 99%

Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

Bourougaa,

Ouassaf,

Khan

2023

ACSi

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The objective of this research was to create a 3D-QSAR CoMFA model for a set of twenty-five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and to identify a new potent neuraminidase inhibitor for the treatment of influenza. The statistical parameters of the generated model are excellent: Q2 = 0.708, R2 = 0.997. The external validation results were (r2 0 = 0.922, K= 1.016, R2 pred = 0.674, r2 m= 0.778) indicating that the constructed model has good predictive power. Based on the contour map of the CoMFA model, we were able to propose six novel compounds with higher neuraminidase inhibitory activity than the most active compound. The six proposed molecules were submitted to molecular docking to analyse the bindings formed between the newly designed molecules and the neuraminidase. All of the proposed molecules were found to be more stable on the active site of neuraminidase than the reference molecule (1SJ). SwissADME was used to estimate the pharmacokinetic properties of each proposed molecule, while ProToxII and VEGA QSAR were used to investigate any potential toxicity. Finally, a reaction mechanism for synthesizing the six proposed compounds was described, which could potentially be explored further in the search for novel neuraminidase inhibitors. In conclusion, this study has identified potential candidates for the development of more effective neuraminidase inhibitors for the treatment of influenza.

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Section: Molecular Dockingmentioning

confidence: 99%

Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

Bourougaa,

Ouassaf,

Khan

2023

ACSi

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Berberine as a new neuraminidase inhibitor drug: A systematic review

Asadi-Samani,

Altememy,

Saffari-Chaleshtor

et al. 2024

J Herbmed Pharmacol

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Influenza neuraminidase (NA) plays a main role in the viral replication of the influenza virus. It has been considered one of the targets for anti-influenza drugs. Anti-influenza drugs such as zanamivir, oseltamivir, and peramivir can fight the virus via the inhibition of NA. However, due to adverse reactions, the resistance of the viral strains and sudden changes in NA inhibitors, the identification of novel inhibitors is needed. Nature products such as berberine have been reported against influenza. In this systematic review, we have focused on the anti-influenza effects of berberine and its main role in the inhibition of NA of the virus. For this aim, "Berberine" was searched with "Influenza" or "flu" or "common cold" or "neuraminidase" in Web of Science, PubMed, Scopus, and Google Scholar databases from 1990 to April 2023. Studies have demonstrated that berberine and its derivatives have a wide range of biological effects such as antiviral effects against viruses like herpes simplex virus, human cytomegalovirus, and influenza A virus. The present study indicates that berberine and some of its derivatives are able to inhibit the influenza virus through NA blockade. Berberine is able to superimpose into the allosteric binding site and shows reversible non-competitive behavior in the ligand-receptor interaction for the inhibition of NA.

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Cited by 2 publications

References 31 publications

Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

Berberine as a new neuraminidase inhibitor drug: A systematic review

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