Design, synthesis, and bioassay of 4-thiazolinone derivatives as influenza neuraminidase inhibitors

Xiao, Mengwu; Xu, Lvjie; Ding, Lin; Lian, Wenwen; Cui, Manying; Zhang, Meng; Yan, Xiao‐Wei; Li, Shuishi; Zhao, Jun; Ye, Jiao; Liu, Ailin; Hu, Aiguo

doi:10.1016/j.ejmech.2021.113161

Cited by 16 publications

(16 citation statements)

References 51 publications

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“…The predicted clearance penetration results of the lead molecules showed that only molecules 17 and 31 with the probability values of 6.945 and 6.521 mg/min/kg respectively, tend to have moderate clearance (<5 mg/min/kg), while other molecules (9, 10, 11 and 22) are predicted to have low clearance levels. In terms of toxicity, the AMES mutagenicity, eye irritation, and respiratory toxicity of the lead compounds were all predicted as non-toxic which is in agreement with the previous reports by Xiao et al. (2021) .…”

Section: Resultssupporting

confidence: 90%

“…The general depiction of the contour maps from the CoMFA and CoMSIA models were summarized in Figure 11 . The outcome of these analysis reaffirmed the largest influence of the 4-position substituents of thiazole on the activities as reported by Xiao et al. (2021) .…”

Section: Resultssupporting

confidence: 65%

“…A data set containing 48 molecules of 5-benzyl-4-thiazolinone derivatives as inhibitors of influenza (H1N1) neuraminidase (NA) were obtained from the previously published work of Xiao et al. (2021) .…”

Section: Methodsmentioning

confidence: 99%

“…Hence, there is a need to explore more anti-influenza drugs that have more potent efficiency and binding modes with safer side effects than the currently available drugs. The compounds of thiazolidin-4-onealso known as 4-thiazolinones were reported to have an extensive biological activity range such as anti-fungal, anti-inflammatory, anti-cancer, anti-bacterial, and anti-viral amongst others ( Xiao et al., 2021 ). The trial and error approach applied in the development of new drugs has been seen to be very tedious, costly, and time-consuming ( Abdullahi et al., 2021 ).…”

Section: Introductionmentioning

confidence: 99%

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RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Abdullahi

Uzairu

Shallangwa

et al. 2022

Heliyon

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 65%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Abdullahi

Uzairu

Shallangwa

et al. 2022

Heliyon

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“…A blank medium served as the control. The crystal violet staining method was applied for cell viability determination ( Xiao et al, 2021 ). The maximal non-toxic concentration (TC 0 ) and median toxic concentration (TC 50 ) values were computed through plotting the calculated percent cell viability as a function of the compound concentration ( Zu et al, 2012 ).…”

Section: Methodsmentioning

confidence: 99%

In Silico Prediction and Bioactivity Evaluation of Chemical Ingredients Against Influenza A Virus From Isatis tinctoria L

Cai

Fang

et al. 2021

Front. Pharmacol.

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Influenza A virus (IAV) is one of the major causes of seasonal endemic diseases and unpredictable periodic pandemics. Due to the high mutation rate and drug resistance, it poses a persistent threat and challenge to public health. Isatis tinctoria L. (Banlangen, BLG), a traditional herbal medicine widely used in Asian countries, has been reported to possess strong efficacy on respiratory viruses, including IAV. However, its effective anti-IAV components and the mechanism of actions (MOAs) are not yet fully elucidated. In this study, we first summarized the chemical components and corresponding contents in BLG according to current available chemical analysis literature. We then presented a network-based in silico framework for identifying potential drug candidates against IAV from BLG. A total of 269 components in BLG were initially screened by drug-likeness and ADME (absorption, distribution, metabolism, and excretion) evaluation. Thereafter, network predictive models were built via the integration of compound–target networks and influenza virus–host proteins. We highlighted 23 compounds that possessed high potential as anti-influenza virus agents. Through experimental evaluation, six compounds, namely, eupatorin, dinatin, linarin, tryptanthrin, indirubin, and acacetin, exhibited good inhibitory activity against wild-type H1N1 and H3N2. Particularly, they also exerted significant effects on drug-resistant strains. Finally, we explored the anti-IAV MOAs of BLG and showcased the potential biological pathways by systems pharmacology analysis. In conclusion, this work provides important information on BLG regarding its use in the development of anti-IAV drugs, and the network-based prediction framework proposed here also offers a powerfulful strategy for the in silico identification of novel drug candidates from complex components of herbal medicine.

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Recent Efforts in Identification of Privileged Scaffolds as Antiviral Agents

Yadav,

Singh,

Sharma

et al. 2023

Chemistry & Biodiversity

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Viral infections are the most important health concern nowdays to mankind, which is unexpectedly increasing the health complications and fatality rate worldwide. The recent viral infection outbreak develops a pressing need for small molecules that can be quickly deployed for the control/treatment of re‐emerging or new emerging viral infections. Numerous viruses, including the human immunodeficiency virus (HIV), hepatitis, influenza, SARS‐CoV‐1, SARS‐CoV‐2, and others are still challanging due to emerging resistant to known drugs. Therefore, there is alway a need to search for new antiviral small molecules who can combat viral infection with new mode of action. This review highlighted rececnt progress on development of new antiviral molecule based on natural product inspired scafflods. Herein, structure activity relationship of the FDA approved drugs alongwith the molecular docking studies of selected compounds have been discussed against several target proteins. The findings of new small molecules as neuraminidase inhibtors, other than known drug scafflods, Anti‐HIV and SARS‐CoV are incorporated in this review paper.

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Design, synthesis, and bioassay of 4-thiazolinone derivatives as influenza neuraminidase inhibitors

Cited by 16 publications

References 51 publications

RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

In Silico Prediction and Bioactivity Evaluation of Chemical Ingredients Against Influenza A Virus From Isatis tinctoria L

Recent Efforts in Identification of Privileged Scaffolds as Antiviral Agents

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