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Advanced Methodologies to Test Bioactive Compounds in Drug Discovery and...
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Advanced Methodologies to Test Bioactive Compounds in Drug Discovery and in Food/Natural Products

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (15 May 2022) | Viewed by 6342

Special Issue Editor

Dr. Raffaella Colombo

E-Mail Website
Guest Editor
Department of Drug Sciences, University of Pavia, 27100 Pavia, Italy
Interests: food analysis; pharmaceutical chemistry; analytical chemistry; high-performance liquid chromatography; antioxidants; food quality; protein-protein interaction; protein characterization

Special Issue Information

Dear Colleagues,

The development of new in vitro methodologies is a response to the demand for advanced and versatile platforms for testing the bioactivity of different molecules (food compounds/contaminants/by-products, natural products, and drugs). In particular, cell-based dynamic models can overcome the limits of traditional cell culture tests (static models), working in fluidic conditions and reproducing the systemic/dynamic circulation of molecules across biological barriers and in cell co-cultures. The use of 3D cell culture assays associated with fluidic systems represents a powerful tool to better simulate in vivo tissues and physiological conditions. In conclusion, advanced in vitro methodologies represent promising predictive models of in vivo responses and alternatives to animal testing, according to the European Commission legislation.

This Special Issue is focused on recent progress and innovative and versatile platforms in the screening and testing of molecules with food and pharmaceutical research applications.

Dr. Raffaella Colombo
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • advanced in vitro models
  • bioreactors
  • cell-based dynamic models
  • 3D cell culture models
  • in silico methods
  • new animal models
  • bioactivity
  • food compounds
  • food contaminants
  • food by-products
  • natural products
  • drugs

Published Papers (3 papers)

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Research

21 pages, 4373 KiB  
Article
Material Basis Elucidation and Quantification of Dandelion through Spectrum–Effect Relationship Study between UHPLC Fingerprint and Antioxidant Activity via Multivariate Statistical Analysis
by Ziru Liu, Jiameng Qu, Fan Ke, Haotian Zhang, Yiwen Zhang, Qian Zhang, Qing Li, Kaishun Bi and Huarong Xu
Molecules 2022, 27(9), 2632; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27092632 - 20 Apr 2022
Cited by 5 | Viewed by 1591
Abstract
The excessive expression of reactive oxygen species is closely connected to many diseases. Considerable studies have demonstrated dandelion as well as its ingredients exhibited antioxidant activity. However, specific material basis reflecting the antioxidant activity has not been comprehensively investigated. In this study, a [...] Read more.
The excessive expression of reactive oxygen species is closely connected to many diseases. Considerable studies have demonstrated dandelion as well as its ingredients exhibited antioxidant activity. However, specific material basis reflecting the antioxidant activity has not been comprehensively investigated. In this study, a spectrum–effect relationship study on dandelion between fingerprinting and antioxidant activity was analyzed in detail, while a UHPLC quantification method developed and completely validated for simultaneous determination of active ingredients in dandelion. With the establishment of dandelion fingerprints of different regions, 24 common peaks were characterized. The classic FRAP method and ABTS methods were then used to detect their antioxidant activity. Partial least squares regression analysis, bivariate correlation analysis and grey correlation method were used to accomplish the spectrum–effect relationship. Eventually, the ingredients with antioxidant activity which could be considered as candidate quality markers of dandelion were discovered through spectrum–effect relationship analysis. The six compounds including caftaric acid, chlorogenic acid, caffeic acid, chicoric acid, isochlorogenic acid A, and isochlorogenic acid C were quantitatively determined. The developed UHPLC assay method was accurate, precise, and reliable. The study has elucidated the antioxidant material basis of dandelion and provided a scientific basis for the quality control of dandelion. Full article
(This article belongs to the Special Issue Advanced Methodologies to Test Bioactive Compounds in Drug Discovery and in Food/Natural Products)
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16 pages, 1787 KiB  
Article
Quality Evaluation of Taxilli Herba from Different Hosts Based on Simultaneous Determination of Multiple Bioactive Constituents Combined with Multivariate Statistical Analysis
by Nan Wu, Li Li, Zhi-Chen Cai, Jia-Huan Yuan, Wen-Xin Wang, Sheng-Xin Yin, Sheng-Jin Liu, Li-Fang Wei, Yu-Qi Mei, Cui-Hua Chen, Xun-Hong Liu, Li-Si Zou and Jie Li
Molecules 2021, 26(24), 7490; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26247490 - 10 Dec 2021
Cited by 5 | Viewed by 2197
Abstract
Taxilli Herba (TAXH) is an important traditional Chinese medicine with a long history, dating from the Eastern Han Dynasty to the present times. However, the active constituents in it that parasitize different hosts vary, affecting its clinical efficacy. Given the complexity of the [...] Read more.
Taxilli Herba (TAXH) is an important traditional Chinese medicine with a long history, dating from the Eastern Han Dynasty to the present times. However, the active constituents in it that parasitize different hosts vary, affecting its clinical efficacy. Given the complexity of the host origins, evaluating the quality of TAXH is critical to ensure the safety and effectiveness of clinical medication. In the present study, a quantitative method based on ultra-fast liquid chromatography tandem triple quadrupole mass spectrometry (UFLC-QTRAP-MS/MS) was established, which simultaneously determined the content of 33 active constituents, including 12 flavonoids, 4 organic acids, 12 amino acids, and 5 nucleosides in 45 samples. Orthogonal partial least squares discriminant analysis (OPLS-DA) was employed to classify and distinguish between TAXH and its adulterants, Tolypanthi Herba (TOLH). A hierarchical clustering analysis (HCA) was conducted combined with a heatmap to visually observe the distribution regularity of 33 constituents in each sample. Furthermore, gray relational analysis (GRA) was applied to evaluate the quality of samples to get the optimal host. The results demonstrated that TAXH excelled TOLH in quality as a whole. The quality of TAXH parasitizing Morus alba was also better, while those that were parasitic on Cinnamomum camphora and Glyptostrobus pensilis had relatively poor quality. This study may provide comprehensive information that is necessary for quality control and supply a scientific basis for further exploring the quality formation mechanism of TAXH. Full article
(This article belongs to the Special Issue Advanced Methodologies to Test Bioactive Compounds in Drug Discovery and in Food/Natural Products)
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13 pages, 2715 KiB  
Article
Targeted Separation of COX-2 Inhibitor from Pterocephalus hookeri Using Preparative High-Performance Liquid Chromatography Directed by the Affinity Solid-Phase Extraction HPLC System
by Yunhe Zhu, Weidong Wang, Lei Jiang, Hui Tan, Zenggen Liu, Sirong Jiang, Yanduo Tao, Huaixiu Wen and Lijuan Mei
Molecules 2021, 26(23), 7395; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26237395 - 06 Dec 2021
Cited by 3 | Viewed by 1745
Abstract
Pterocephalus hookeri, as a kind of popular traditional Tibetan medicine, is reputed to treat inflammatory related diseases. In the present work, a cyclooxygenase-2 functionalized affinity solid-phase extraction HPLC system was developed and combined with preparative-HPLC for rapidly screening and separating cyclooxygenase-2 ligand [...] Read more.
Pterocephalus hookeri, as a kind of popular traditional Tibetan medicine, is reputed to treat inflammatory related diseases. In the present work, a cyclooxygenase-2 functionalized affinity solid-phase extraction HPLC system was developed and combined with preparative-HPLC for rapidly screening and separating cyclooxygenase-2 ligand from P. hookeri extracts. Firstly, ligands of cyclooxygenase-2 were screened from extracts by affinity solid-phase extraction HPLC system. Then directed by the screening results, the recognized potential active compounds were targeted separated. As a result, the major cyclooxygenase-2 inhibitor of P. hookeri was obtained with a purity of >95%, which was identified as sylvestroside I. To test the accuracy of this method, the anti-inflammatory activity of sylvestroside I was inspected in lipopolysaccharide-induced RAW 264.7 cells. The results show that sylvestroside I significantly suppressed the release of prostaglandin E2 with dose-dependent, which was in good agreement with the screening result of the affinity solid-phase method. This method of integration of screening and targeted separation proved to be very efficient for the recognition and isolation of cyclooxygenase-2 inhibitors from natural products. Full article
(This article belongs to the Special Issue Advanced Methodologies to Test Bioactive Compounds in Drug Discovery and in Food/Natural Products)
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