The eradication of leprosy: molecular modeling techniques for novel drug discovery

Epigenetic mechanisms comprising of DNA methylation, histone modifications and gene silencing by RNA interference have been strongly linked to the development and progression of various diseases. These findings have triggered research on epigenetic functions and signal pathways as targets for novel drug discovery. Dietary intake has also presented significant influence on human health and disease development and nutritional modifications have proven important in prevention, but also the treatment of disease. Moreover, a strong link between nutrition and epigenetic changes has been established. Therefore, in attempts to develop novel safer and more efficacious drugs, both nutritional requirements and epigenetic mechanisms need to be addressed.

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Are academia–pharma partnerships essential for novel drug discovery in the time of the COVID-19 pandemic?

Expert Opinion on Drug Discovery ◽

10.1080/17460441.2021.1858794 ◽

2020 ◽

pp. 1-5

Author(s):

Joel Lexchin

Keyword(s):

Drug Discovery ◽

Novel Drug

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Analytical and in silico study of the inclusion complexes between tropane alkaloids atropine and scopolamine with cyclodextrins

Chemical Papers ◽

10.1007/s11696-021-01742-4 ◽

2021 ◽

Author(s):

Monica Butnariu ◽

Massimiliano Peana ◽

Ioan Sarac ◽

Salvatore Chirumbolo ◽

Haralampos Tzoupis ◽

...

Keyword(s):

Molecular Modeling ◽

Test Performance ◽

Tropane Alkaloids ◽

Datura Stramonium ◽

In Silico Study ◽

Modeling Techniques ◽

Poorly Soluble ◽

Application Potential ◽

Ft Ir ◽

Allelopathic Compounds

AbstractDatura stramonium L. (Solanaceae) possesses a rich tropane alkaloids (TAs) spectrum. The plant contains, in particular, the allelopathic compounds scopolamine and atropine, which are poorly soluble in water, thus limiting their use in agrochemical formulations as biocidal and deterrent agents against herbivore insects. The efficacy of the hydrophobic TAs extracts could be increased with the improvement of their dissolution/leaching properties. This is important for improving screening and test performance and for elucidating the activity of environmentally friendly agricultural approaches, with new perspectives for the production and use of those biodegradable insecticidal products. The present study explores the aspects of atropine and scopolamine complexation with cyclodextrin (CDs) through FT-IR and UV–Vis spectroscopies. In addition, the structures of the inclusion complex of atropine, scopolamine and β-CD have been investigated by molecular modeling techniques. The results obtained indicate that β-CDs are a promising carriers for improving the properties of TAs, therefore increasing their application potential in agrochemical formulations. Graphic abstract

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Zebrafish Model in Ophthalmology to Study Disease Mechanism and Drug Discovery

Pharmaceuticals ◽

10.3390/ph14080716 ◽

2021 ◽

Vol 14 (8) ◽

pp. 716

Author(s):

Yiwen Hong ◽

Yan Luo

Keyword(s):

Drug Discovery ◽

Behavioral Assessment ◽

Age Related Macular Degeneration ◽

Disease Mechanism ◽

Zebrafish Model ◽

Age Related ◽

Eye Disorders ◽

Vertebrate Model ◽

Drug Treatments ◽

Novel Drug

Visual impairment and blindness are common and seriously affect people’s work and quality of life in the world. Therefore, the effective therapies for eye diseases are of high priority. Zebrafish (Danio rerio) is an alternative vertebrate model as a useful tool for the mechanism elucidation and drug discovery of various eye disorders, such as cataracts, glaucoma, diabetic retinopathy, age-related macular degeneration, photoreceptor degeneration, etc. The genetic and embryonic accessibility of zebrafish in combination with a behavioral assessment of visual function has made it a very popular model in ophthalmology. Zebrafish has also been widely used in ocular drug discovery, such as the screening of new anti-angiogenic compounds or neuroprotective drugs, and the oculotoxicity test. In this review, we summarized the applications of zebrafish as the models of eye disorders to study disease mechanism and investigate novel drug treatments.

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