Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
7.4
4.2
Journals
Molecules
Special Issues
Natural Products in Drug Discovery: From Untargeted Isolation to Machine...
molecules-logo
Submit to Molecules Review for Molecules Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Natural Products in Drug Discovery: From Untargeted Isolation to Machine Learning

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

Deadline for manuscript submissions: closed (30 June 2022) | Viewed by 10427

Special Issue Editors

Dr. Khaw Kooi Yeong

E-Mail Website
Guest Editor
School of Pharmacy, Monash University Malaysia, Bandar Sunway 47500, Malaysia
Interests: drug discovery; medicinal chemistry; pharmaceutical analysis
Dr. Chong Lor Huai

E-Mail Website
Guest Editor
School of Pharmacy, Monash University Malaysia, Bandar Sunway 47500, Malaysia
Interests: in vitro and in vivo studies; high throughput screening; machine learning
Dr. Pabasara Kalansuriya

E-Mail Website
Guest Editor
Department of Biochemistry, Faculty of Medicine, University of Ruhuna, Galle, Sri Lanka
Interests: high-throughput screening; drug discovery; metabolomics
Dr. Yeong Keng Yoon

E-Mail Website
Guest Editor
School of Science, Monash University Malaysia Campus, Jalan Lagoon Selatan, Bandar Sunway, Selangor 47500, Malaysia
Interests: medicinal chemistry

Special Issue Information

Dear Colleagues,

Natural products have served as a unique source of inspiration for drug discovery. A diverse range of bioactive metabolites identified from diverse life forms has provided drugs for the treatment of a range of health issues. It is noteworthy that half of the drugs in the market are derived from or inspired by natural products. These include small molecules and peptides used to treat infectious diseases, cancers, chronic pain, neurodegenerative diseases, and metabolic diseases.

Hit identification is essential in the search for a potential drug in the discovery pipeline. Several platforms including fragment-based drug screening via mass spectrometry and high throughput drug screening with chemical probes facilitate the identification of potential hits for future design and development. Recently, the discovery process has progressed to include new technologies such as the application of machine learning in identifying the next generation of drugs with the aims to speed up natural-product-based drug discovery processes and many more. Herein, we are keen to invite researchers to contribute to this Special Issue, which includes research and review articles related to natural product-based drug discovery.

Dr. Khaw Kooi Yeong
Dr. Chong Lor Huai
Dr. Pabasara Kalansuriya
Dr. Yeong Keng Yoon
Guest Editors

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

  • drug discovery
  • natural products
  • isolation and characterization
  • natural scaffold inspired chemical synthesis and semi-synthesis
  • in vitro and in vivo studies
  • high throughput screening
  • machine learning
  • molecular networking

Published Papers (3 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

Jump to: Review

13 pages, 2600 KiB  
Article
Early Pharmacological Profiling of Antiproliferative Compounds by Live Cell Imaging
by Adrián Puerta, Aday González-Bakker, Guido Santos and José M. Padrón
Molecules 2022, 27(16), 5261; https://doi.org/10.3390/molecules27165261 - 17 Aug 2022
Cited by 3 | Viewed by 2328
Abstract
Natural products represent an excellent source of unprecedented anticancer compounds. However, the identification of the mechanism of action remains a major challenge. Several techniques and methodologies have been considered, but with limited success. In this work, we explored the combination of live cell [...] Read more.
Natural products represent an excellent source of unprecedented anticancer compounds. However, the identification of the mechanism of action remains a major challenge. Several techniques and methodologies have been considered, but with limited success. In this work, we explored the combination of live cell imaging and machine learning techniques as a promising tool to depict in a fast and affordable test the mode of action of natural compounds with antiproliferative activity. To develop the model, we selected the non-small cell lung cancer cell line SW1573, which was exposed to the known antimitotic drugs paclitaxel, colchicine and vinblastine. The novelty of our methodology focuses on two main features with the highest relevance, (a) meaningful phenotypic metrics, and (b) fast Fourier transform (FFT) of the time series of the phenotypic parameters into their corresponding amplitudes and phases. The resulting algorithm was able to cluster the microtubule disruptors, and meanwhile showed a negative correlation between paclitaxel and the other treatments. The FFT approach was able to group the samples as efficiently as checking by eye. This methodology could easily scale to group a large amount of data without visual supervision. Full article
(This article belongs to the Special Issue Natural Products in Drug Discovery: From Untargeted Isolation to Machine Learning)
►▼ Show Figures

Graphical abstract

Review

Jump to: Research

23 pages, 2547 KiB  
Review
Antiviral Peptides (AVPs) of Marine Origin as Propitious Therapeutic Drug Candidates for the Treatment of Human Viruses
by Linda Sukmarini
Molecules 2022, 27(9), 2619; https://doi.org/10.3390/molecules27092619 - 19 Apr 2022
Cited by 8 | Viewed by 3579
Abstract
The marine environment presents a favorable avenue for potential therapeutic agents as a reservoir of new bioactive natural products. Due to their numerous potential pharmacological effects, marine-derived natural products—particularly marine peptides—have gained considerable attention. These peptides have shown a broad spectrum of biological [...] Read more.
The marine environment presents a favorable avenue for potential therapeutic agents as a reservoir of new bioactive natural products. Due to their numerous potential pharmacological effects, marine-derived natural products—particularly marine peptides—have gained considerable attention. These peptides have shown a broad spectrum of biological functions, such as antimicrobial, antiviral, cytotoxic, immunomodulatory, and analgesic effects. The emergence of new virus strains and viral resistance leads to continuing efforts to develop more effective antiviral drugs. Interestingly, antimicrobial peptides (AMPs) that possess antiviral properties and are alternatively regarded as antiviral peptides (AVPs) demonstrate vast potential as alternative peptide-based drug candidates available for viral infection treatments. Hence, AVPs obtained from various marine organisms have been evaluated. This brief review features recent updates of marine-derived AVPs from 2011 to 2021. Moreover, the biosynthesis of this class of compounds and their possible mechanisms of action are also discussed. Selected peptides from various marine organisms possessing antiviral activities against important human viruses—such as human immunodeficiency viruses, herpes simplex viruses, influenza viruses, hepatitis C virus, and coronaviruses—are highlighted herein. Full article
(This article belongs to the Special Issue Natural Products in Drug Discovery: From Untargeted Isolation to Machine Learning)
►▼ Show Figures

Figure 1

20 pages, 4094 KiB  
Review
Mimic Nature Using Chemotaxis of Ionic Liquid Microdroplets for Drug Delivery Purposes
by Kobra Khodarahmian and Alireza Ghiasvand
Molecules 2022, 27(3), 786; https://doi.org/10.3390/molecules27030786 - 25 Jan 2022
Cited by 2 | Viewed by 3199
Abstract
Due to the growing prevalence of incurable diseases, such as cancer, worldwide, nowadays, the development of smart drug delivery systems is an inevitable necessity. Chemotaxis-driven movement of ionic liquid microdroplets containing therapeutic compounds is a well-known example of a smart drug delivery system. [...] Read more.
Due to the growing prevalence of incurable diseases, such as cancer, worldwide, nowadays, the development of smart drug delivery systems is an inevitable necessity. Chemotaxis-driven movement of ionic liquid microdroplets containing therapeutic compounds is a well-known example of a smart drug delivery system. This review aims to classify, summarize, and compare ionic liquid-based chemotaxis systems in an easily understandable article. Chemotaxis is the basis of the movement of cells and microorganisms in biological environments, which is the cause of many vital biochemical and biological processes. This review attempts to summarize the available literature on single-component biomimetic and self-propelling microdroplet systems based on ionic liquids, which exhibit chemotaxis and spontaneously move in a determined direction by an external gradient, particularly a chemical change. It also aims to review artificial ionic liquid-based chemotaxis systems that can be used as drug carriers for medical purposes. The various ionic liquids used for this purpose are discussed, and different forms of chemical gradients and mechanisms that cause movement in microfluidic channels will be reviewed. Full article
(This article belongs to the Special Issue Natural Products in Drug Discovery: From Untargeted Isolation to Machine Learning)
►▼ Show Figures

Graphical abstract

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-3
Back to TopTop