Identification of Novel Drug Leads for Receptors Implicated in Migraine from Traditional Ayurvedic Herbs Using in silico and in vitro Methods

The pervasiveness of oral bacterial infections in diabetic patients is a serious health concern that may produce severe complications. We investigated 26 Ayurvedic medicinal plants traditionally used for treatment of the oral bacterial infections with the aim to look for new promising drug leads that can be further employed for herbal formulation design. The plants were grouped into three categories based on traditional usage. All plant extracts were examined for antibacterial, antibiofilm and antiquorum-sensing properties. The plants with significant activities including Juglans regia, Syzygium aromaticum, Eruca sativa, Myristica fragrans, Punica granatum and Azadirachta indica were further analyzed using HPLC-DAD-QToF and GC-MS. In silico and in vitro activity was evaluated for selected constituents. Finally, it could be concluded that eugenol and 2-phenylethylisothiocyanate are major contributors towards inhibition of bacterial biofilms and quorum sensing.

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Comparative Assessment of In Vitro and In Silico Methods for Aerodynamic Characterization of Powders for Inhalation

Pharmaceutics ◽

10.3390/pharmaceutics13111831 ◽

2021 ◽

Vol 13 (11) ◽

pp. 1831

Author(s):

Jelisaveta Ignjatović ◽

Tijana Šušteršič ◽

Aleksandar Bodić ◽

Sandra Cvijić ◽

Jelena Đuriš ◽

...

Keyword(s):

In Silico ◽

Aerodynamic Performance ◽

Dry Powders ◽

In Vitro Methods ◽

Discrete Phase Modeling ◽

Discrete Phase ◽

Computational Fluid Dynamics Cfd ◽

In Silico Methods

In vitro assessment of dry powders for inhalation (DPIs) aerodynamic performance is an inevitable test in DPI development. However, contemporary trends in drug development also implicate the use of in silico methods, e.g., computational fluid dynamics (CFD) coupled with discrete phase modeling (DPM). The aim of this study was to compare the designed CFD-DPM outcomes with the results of three in vitro methods for aerodynamic assessment of solid lipid microparticle DPIs. The model was able to simulate particle-to-wall sticking and estimate fractions of particles that stick or bounce off the inhaler’s wall; however, we observed notable differences between the in silico and in vitro results. The predicted emitted fractions (EFs) were comparable to the in vitro determined EFs, whereas the predicted fine particle fractions (FPFs) were generally lower than the corresponding in vitro values. In addition, CFD-DPM predicted higher mass median aerodynamic diameter (MMAD) in comparison to the in vitro values. The outcomes of different in vitro methods also diverged, implying that these methods are not interchangeable. Overall, our results support the utility of CFD-DPM in the DPI development, but highlight the need for additional improvements in these models to capture all the key processes influencing aerodynamic performance of specific DPIs.

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Application of in silico and in vitro methods in the development of adverse outcome pathway constructs in wildlife

Philosophical Transactions of the Royal Society B Biological Sciences ◽

10.1098/rstb.2013.0584 ◽

2014 ◽

Vol 369 (1656) ◽

pp. 20130584 ◽

Cited By ~ 13

Author(s):

Judith C. Madden ◽

Vera Rogiers ◽

Mathieu Vinken

Keyword(s):

In Silico ◽

Adverse Outcome ◽

Adverse Outcome Pathway ◽

New Paradigm ◽

Mechanisms Of Toxicity ◽

In Vitro Methods ◽

Diverse Species ◽

History Of ◽

Related Wild Species

There is a long history of using both in silico and in vitro methods to predict adverse effects in humans and environmental species where toxicity data are lacking. Currently, there is a great deal of interest in applying these methods to the development of so-called ‘adverse outcome pathway’ (AOP) constructs. The AOP approach provides a framework for organizing information at the chemical and biological level, allowing evidence from both in silico and in vitro studies to be rationally combined to fill gaps in knowledge concerning toxicological events. Fundamental to this new paradigm is a greater understanding of the mechanisms of toxicity and, in particular, where these mechanisms may be conserved across taxa, such as between model animals and related wild species. This presents an opportunity to make predictions across diverse species, where empirical data are unlikely to become available as is the case for most species of wildlife.

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