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Repositioning Natural Products in Drug Discovery
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Repositioning Natural Products in Drug Discovery

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

Deadline for manuscript submissions: closed (28 February 2023) | Viewed by 25153

Special Issue Editors

Prof. Dr. Giulio Rastelli

E-Mail Website
Guest Editor
Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125 Modena, Italy
Interests: computational approaches; drug discovery; drug design; molecular modeling; computational chemistry; virtual screening
Special Issues, Collections and Topics in MDPI journals
Dr. Federica Pellati

E-Mail Website
Guest Editor
Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy
Interests: natural products; drug discovery; medicinal chemistry; hyperproliferative disorders; central nervous system (CNS) pathologies
Special Issues, Collections and Topics in MDPI journals
Dr. Luca Pinzi

E-Mail Website
Guest Editor
Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125 Modena, Italy
Interests: computational approaches; drug discovery; drug design; molecular modeling; computational chemistry; virtual screening
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We invite you to contribute to this Special Issue of Molecules entitled “Repositioning Natural Products in Drug Discovery”. Drug repurposing has become one of the most popular and successful strategies to reduce the failures typically associated with drug discovery. Drug repurposing involves the identification of novel targets and different therapeutic uses of drugs and drug candidates under development. As such, preclinical development and optimization issues, such as adverse toxicology profiles, can be prevented. Although most drug repurposing success stories derive from serendipity, research efforts are currently directed toward predicting new repurposing possibilities on rational grounds. Remarkably, while most drug repurposing studies rely on synthetic compounds, significant opportunities from natural products are expected to come into play. Natural products are characterized by unique and favorable properties, great structural diversity, and the provision of valuable chemical entities for drug discovery campaigns.

This Special Issue will focus on experimental and computational approaches in the research area of natural products and repurposing, including studies on, but not limited to, the identification of new targets of natural compounds, the discovery of bioactive natural and semi-synthetic compounds, their isolation and characterization, dereplication of natural extracts, analysis of structure–activity relationships of natural products, and in silico screening.

Prof. Giulio Rastelli
Prof. Federica Pellati
Dr. Luca Pinzi
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.

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Published Papers (6 papers)

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Editorial

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2 pages, 155 KiB  
Editorial
Repositioning Natural Products in Drug Discovery
by Giulio Rastelli, Federica Pellati, Luca Pinzi and Maria Cristina Gamberini
Molecules 2020, 25(5), 1154; https://doi.org/10.3390/molecules25051154 - 4 Mar 2020
Cited by 39 | Viewed by 3475
Abstract
Drug repositioning (o repurposing) has become one of the most popular and successful strategies to reduce failures typically associated with drug discovery [...] Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)

Research

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17 pages, 1026 KiB  
Article
Phytochemical and Biological Investigation of an Indigenous Plant of Bangladesh, Gynura procumbens (Lour.) Merr.: Drug Discovery from Nature
by Md. Abu Jobaer, Sania Ashrafi, Monira Ahsan, Choudhury Mahmood Hasan, Mohammad Abdur Rashid, Sheikh Nazrul Islam and Mohammad Mehedi Masud
Molecules 2023, 28(10), 4186; https://doi.org/10.3390/molecules28104186 - 19 May 2023
Cited by 5 | Viewed by 3466
Abstract
Gynura procumbens (Lour.) Merr. (Family: Asteraceae) is a tropical Asian medicinal plant found in Thailand, China, Malaysia, Indonesia, and Vietnam. It has long been utilized to treat a variety of health concerns in numerous countries around the world, such as renal discomfort, constipation, [...] Read more.
Gynura procumbens (Lour.) Merr. (Family: Asteraceae) is a tropical Asian medicinal plant found in Thailand, China, Malaysia, Indonesia, and Vietnam. It has long been utilized to treat a variety of health concerns in numerous countries around the world, such as renal discomfort, constipation, diabetes mellitus, rheumatism, and hypertension. The chemical investigation resulted in the isolation and characterization of six compounds from the methanol (MeOH) extract of the leaves of Gynura procumbens, which were identified as phytol (1), lupeol (2), stigmasterol (3), friedelanol acetate (4), β-amyrin (5), and a mixture of stigmasterol and β-sitosterol (6). In-depth investigations of the high-resolution 1H NMR and 13C NMR spectroscopic data from the isolated compounds, along with comparisons to previously published data, were used to clarify their structures. Among these, the occurrence of Compounds 1 and 4 in this plant are reported for the first time. The crude methanolic extract (CME) and its different partitionates, i.e., petroleum ether (PESF), chloroform (CSF), ethyl acetate (EASF), and aqueous (AQSF) soluble fractions, were subjected to antioxidant, cytotoxic, thrombolytic, and anti-diabetic activities. In a DPPH free radical scavenging assay, EASF showed the maximum activity, with an IC50 value of 10.78 µg/mL. On the other hand, CSF displayed the highest cytotoxic effect with an LC50 value of 1.94 µg/mL compared to 0.464 µg/mL for vincristine sulphate. In a thrombolytic assay, the crude methanolic extract exhibited the highest activity (63.77%) compared to standard streptokinase (70.78%). During the assay for anti-diabetic activity, the PESF showed 70.37% of glucose-lowering activity, where standard glibenclamide showed 63.24% of glucose-reducing activity. Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)
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12 pages, 3336 KiB  
Communication
Transcriptomics-Based Repositioning of Natural Compound, Eudesmin, as a PRC2 Modulator
by Sang Ah Yi, Ki Hong Nam, Min Gyu Lee, Hwamok Oh, Jae Sung Noh, Jae Kyun Jeong, Sangwoo Kwak, Ye Ji Jeon, So Hee Kwon, Jaecheol Lee and Jeung-Whan Han
Molecules 2021, 26(18), 5665; https://doi.org/10.3390/molecules26185665 - 18 Sep 2021
Cited by 1 | Viewed by 3001
Abstract
Extensive epigenetic remodeling occurs during the cell fate determination of stem cells. Previously, we discovered that eudesmin regulates lineage commitment of mesenchymal stem cells through the inhibition of signaling molecules. However, the epigenetic modulations upon eudesmin treatment in genomewide level have not been [...] Read more.
Extensive epigenetic remodeling occurs during the cell fate determination of stem cells. Previously, we discovered that eudesmin regulates lineage commitment of mesenchymal stem cells through the inhibition of signaling molecules. However, the epigenetic modulations upon eudesmin treatment in genomewide level have not been analyzed. Here, we present a transcriptome profiling data showing the enrichment in PRC2 target genes by eudesmin treatment. Furthermore, gene ontology analysis showed that PRC2 target genes downregulated by eudesmin are closely related to Wnt signaling and pluripotency. We selected DKK1 as an eudesmin-dependent potential top hub gene in the Wnt signaling and pluripotency. Through the ChIP-qPCR and RT-qPCR, we found that eudesmin treatment increased the occupancy of PRC2 components, EZH2 and SUZ12, and H3K27me3 level on the promoter region of DKK1, downregulating its transcription level. According to the analysis of GEO profiles, DEGs by depletion of Oct4 showed an opposite pattern to DEGs by eudesmin treatment. Indeed, the expression of pluripotency markers, Oct4, Sox2, and Nanog, was upregulated upon eudesmin treatment. This finding demonstrates that pharmacological modulation of PRC2 dynamics by eudesmin might control Wnt signaling and maintain pluripotency of stem cells. Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)
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17 pages, 18831 KiB  
Article
Prenylated Trans-Cinnamic Esters and Ethers against Clinical Fusarium spp.: Repositioning of Natural Compounds in Antimicrobial Discovery
by Safa Oufensou, Stefano Casalini, Virgilio Balmas, Paola Carta, Wiem Chtioui, Maria A. Dettori, Davide Fabbri, Quirico Migheli and Giovanna Delogu
Molecules 2021, 26(3), 658; https://doi.org/10.3390/molecules26030658 - 27 Jan 2021
Cited by 10 | Viewed by 4683
Abstract
Onychomycosis is a common nail infection mainly caused by species belonging to the F. oxysporum, F. solani, and F. fujikuroi species complexes. The aim of this study was to evaluate the in vitro susceptibility of six representative strains of clinically relevant [...] Read more.
Onychomycosis is a common nail infection mainly caused by species belonging to the F. oxysporum, F. solani, and F. fujikuroi species complexes. The aim of this study was to evaluate the in vitro susceptibility of six representative strains of clinically relevant Fusarium spp. toward a set of natural-occurring hydroxycinnamic acids and their derivatives with the purpose to develop naturally occurring products in order to cope with emerging resistance phenomena. By introducing a prenylated chain at one of the hydroxy groups of trans-cinnamic acids 1–3, ten prenylated derivatives (coded 4–13) were preliminarily investigated in solid Fusarium minimal medium (FMM). Minimal inhibitory concentration (MIC) and lethal dose 50 (LD50) values were then determined in liquid FMM for the most active selected antifungal p-coumaric acid 3,3′-dimethyl allyl ester 13, in comparison with the conventional fungicides terbinafine (TRB) and amphotericin B (AmB), through the quantification of the fungal growth. Significant growth inhibition was observed for prenylated derivatives 4–13, evidencing ester 13 as the most active. This compound presented MIC and LD50 values (62–250 µM and 7.8–125 µM, respectively) comparable to those determined for TRB and AmB in the majority of the tested pathogenic strains. The position and size of the prenylated chain and the presence of a free phenol OH group appear crucial for the antifungal activity. This work represents the first report on the activity of prenylated cinnamic esters and ethers against clinical Fusarium spp. and opens new avenues in the development of alternative antifungal compounds based on a drug repositioning strategy. Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)
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13 pages, 2260 KiB  
Article
Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7
by Annalisa Maruca, Roberta Rocca, Raffaella Catalano, Francesco Mesiti, Giosuè Costa, Delia Lanzillotta, Alessandro Salatino, Francesco Ortuso, Francesco Trapasso, Stefano Alcaro and Anna Artese
Molecules 2020, 25(23), 5524; https://doi.org/10.3390/molecules25235524 - 25 Nov 2020
Cited by 12 | Viewed by 3243
Abstract
Mushrooms can be considered a valuable source of natural bioactive compounds with potential polypharmacological effects due to their proven antimicrobial, antiviral, antitumor, and antioxidant activities. In order to identify new potential anticancer compounds, an in-house chemical database of molecules extracted from both edible [...] Read more.
Mushrooms can be considered a valuable source of natural bioactive compounds with potential polypharmacological effects due to their proven antimicrobial, antiviral, antitumor, and antioxidant activities. In order to identify new potential anticancer compounds, an in-house chemical database of molecules extracted from both edible and non-edible fungal species was employed in a virtual screening against the isoform 7 of the Histone deacetylase (HDAC). This target is known to be implicated in different cancer processes, and in particular in both breast and ovarian tumors. In this work, we proposed the ibotenic acid as lead compound for the development of novel HDAC7 inhibitors, due to its antiproliferative activity in human breast cancer cells (MCF-7). These promising results represent the starting point for the discovery and the optimization of new HDAC7 inhibitors and highlight the interesting opportunity to apply the “drug repositioning” paradigm also to natural compounds deriving from mushrooms. Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)
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Review

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34 pages, 4204 KiB  
Review
Chemistry, Biological Activities and In Silico Bioprospection of Sterols and Triterpenes from Mexican Columnar Cactaceae
by Juan Rodrigo Salazar, Marco A. Loza-Mejía and Diego Soto-Cabrera
Molecules 2020, 25(7), 1649; https://doi.org/10.3390/molecules25071649 - 3 Apr 2020
Cited by 12 | Viewed by 5489
Abstract
The Cactaceae family is an important source of triterpenes and sterols. The wide uses of those plants include food, gathering, medicinal, and live fences. Several studies have led to the isolation and characterization of many bioactive compounds. This review is focused on the [...] Read more.
The Cactaceae family is an important source of triterpenes and sterols. The wide uses of those plants include food, gathering, medicinal, and live fences. Several studies have led to the isolation and characterization of many bioactive compounds. This review is focused on the chemistry and biological properties of sterols and triterpenes isolated mainly from some species with columnar and arborescent growth forms of Mexican Cactaceae. Regarding the biological properties of those compounds, apart from a few cases, their molecular mechanisms displayed are not still fully understand. To contribute to the above, computational chemistry tools have given a boost to traditional methods used in natural products research, allowing a more comprehensive exploration of chemistry and biological activities of isolated compounds and extracts. From this information an in silico bioprospection was carried out. The results suggest that sterols and triterpenoids present in Cactaceae have interesting substitution patterns that allow them to interact with some bio targets related to inflammation, metabolic diseases, and neurodegenerative processes. Thus, they should be considered as attractive leads for the development of drugs for the management of chronic degenerative diseases. Full article
(This article belongs to the Special Issue Repositioning Natural Products in Drug Discovery)
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