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Molecular Insight into Plant Bioactive Compounds
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Molecular Insight into Plant Bioactive Compounds

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".

Deadline for manuscript submissions: 20 July 2025 | Viewed by 10108

Special Issue Editor

Dr. Karolina Wojtunik-Kulesza

E-Mail Website
Guest Editor
Department of Inorganic Chemistry, Medical University of Lublin, Chodźki 4a, 20-093 Lublin, Poland
Interests: antioxidants; free radicals; secondary plant metabolites; functional food; neurodegeneration; biological activities
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Plants are an inexhaustible source of active compounds that have been used in medicine and pharmacy for thousands of years. The bioactive compounds are regarded as significant alternatives for disease prevention and treatment. The pro-health activity of plants results from their bioactive compounds, called secondary metabolites, which include polyphenols, flavonoids, lignins, alkaloids, terpenoids, and carotenoids. These molecules with well-defined functional roles, produced to defend plants from abiotic and biotic stresses, have complex molecular structures, revealing several diversified biological activites. There is a Huge pool of compounds with multidirectional pro-health effects such as antioxidant, antibacterial, anti-viral, normalizing blood pressure, antifungal, and many more.

In this Special Issue, articles (original research papers and reviews) that focus on secondary plant metabolites, methods used for their qualitative and quantitative analyses, the bioactivity of the compounds, both in vitro and in vivo, and newly identified secondary plant metabolites are most welcome. This Special Issue is a call for researchers representing multiple disciplines, including pharmacy, chemistry, biology, etc., from around the world to share their findings on plant bioactive compounds and their pro-health significance.

Dr. Karolina Wojtunik-Kulesza
Guest Editor

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Keywords

  • bioactivity
  • disease prevention
  • herbal medicines
  • antioxidants
  • qualitative analysis

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Published Papers (4 papers)

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Research

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16 pages, 3048 KiB  
Article
Metabolomic Characterization and Bioinformatic Studies of Bioactive Compounds in Two Varieties of Psidium guajava L. Leaf by GC–MS Analysis
by Ana Victoria Valdivia-Padilla, Ashutosh Sharma, Jorge A. Zegbe and José Francisco Morales-Domínguez
Int. J. Mol. Sci. 2025, 26(6), 2530; https://doi.org/10.3390/ijms26062530 - 12 Mar 2025
Viewed by 1487
Abstract
The guava tree (Psidium guajava L.) is a tropical plant from the Myrtaceae family. Leaf extracts from this plant have been used in traditional medicine to treat gastrointestinal disorders and exhibit several functional activities that benefit human health. Different varieties of guava [...] Read more.
The guava tree (Psidium guajava L.) is a tropical plant from the Myrtaceae family. Leaf extracts from this plant have been used in traditional medicine to treat gastrointestinal disorders and exhibit several functional activities that benefit human health. Different varieties of guava trees produce fruits in colors ranging from white to red and present a characteristic metabolic profile in both their leaves and fruits. This study presents a metabolomic characterization of the leaves from two guava varieties: the Caxcana cultivar with yellow fruits and the S-56 accession with pink fruits. Metabolite profiling was conducted using Gas Chromatography–Mass Spectrometry (GC–MS) on methanol extracts, followed by multivariate statistical analysis, including Principal Component Analysis (PCA), and a heat map visualization of compound concentrations in the two varieties. The results identified β-caryophyllene as the major secondary metabolite present in both varieties, with a relative abundance of 16.46% in the Caxcana variety and 23.06% in the S-56 cultivar. Furthermore, in silico analyses, such as network pharmacology and molecular docking, revealed key interactions with proteins such as CB2, PPARα, BAX, BCL2, and AKT1, suggesting potential therapeutic relevance. These findings highlight the pharmacological potential of guava leaf metabolites in natural product chemistry and drug discovery. Full article
(This article belongs to the Special Issue Molecular Insight into Plant Bioactive Compounds)
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20 pages, 6878 KiB  
Article
Expanding Knowledge about the Influence of Citral on Cognitive Functions—In Vitro, In Vivo and Ex Vivo Studies
by Karolina Wojtunik-Kulesza, Monika Rudkowska, Katarzyna Klimek, Monika Agacka-Mołdoch, Jarosław Mołdoch and Agnieszka Michalak
Int. J. Mol. Sci. 2024, 25(13), 6866; https://doi.org/10.3390/ijms25136866 - 22 Jun 2024
Cited by 3 | Viewed by 1521
Abstract
Citral, a common monoterpene found in numerous plants, is an interesting compound that has been shown to have various biological activities. Although it is widely distributed in nature and there are many studies presenting its biological activities, its anti-neurodegenerative activity, especially under in [...] Read more.
Citral, a common monoterpene found in numerous plants, is an interesting compound that has been shown to have various biological activities. Although it is widely distributed in nature and there are many studies presenting its biological activities, its anti-neurodegenerative activity, especially under in vivo conditions, is very poorly understood. Thus, this paper aimed to deepen knowledge about citral activity towards factors and symptoms of neurodegeneration. To accomplish this, several comprehensive tests were conducted, including the estimation of butyrylcholinesterase inhibition, the evaluation of hepatotoxicity and the detection of oxidative stress and lipid peroxidation in vitro, as well as an in vivo behavioral assessment using mice models. Additionally, ex vivo determination of level of the compound in the brain and blood of a tested animal was undertaken. The results obtained revealed that citral is able to inhibit butyrylcholinesterase activity and protect hepatic cells against oxidative stress and lipid peroxidation in vitro. Moreover, behavioral tests in vivo indicated that citral (50 mg/kg) improves memory processes associated with acquisition (passive avoidance test), both in acute and subchronic administration. Additionally, we found that the administration of citral at 25 mg/kg and 50 mg/kg did not significantly affect the locomotor activity. Beyond the aforementioned, gas chromatography-mass spectrometry analysis revealed the presence of the compound in the blood and brain after subchronic administration of citral. Taken together, the results obtained in vitro, in vivo and ex vivo clearly indicate that citral is a promising monoterpene that can potentially be used towards cognition improvement. Full article
(This article belongs to the Special Issue Molecular Insight into Plant Bioactive Compounds)
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19 pages, 8522 KiB  
Article
Preventive Effect of the Total Polyphenols from Nymphaea candida on Sepsis-Induced Acute Lung Injury in Mice via Gut Microbiota and NLRP3, TLR-4/NF-κB Pathway
by Chenyang Li, Xinxin Qi, Lei Xu, Yuan Sun, Yan Chen, Yuhan Yao and Jun Zhao
Int. J. Mol. Sci. 2024, 25(8), 4276; https://doi.org/10.3390/ijms25084276 - 12 Apr 2024
Cited by 7 | Viewed by 1982
Abstract
This study aimed to investigate the preventive effects of the total polyphenols from Nymphaea candida (NCTP) on LPS-induced septic acute lung injury (ALI) in mice and its mechanisms. NCTP could significantly ameliorate LPS-induced lung tissue pathological injury in mice as well as lung [...] Read more.
This study aimed to investigate the preventive effects of the total polyphenols from Nymphaea candida (NCTP) on LPS-induced septic acute lung injury (ALI) in mice and its mechanisms. NCTP could significantly ameliorate LPS-induced lung tissue pathological injury in mice as well as lung wet/dry ratio and MPO activities (p < 0.05). NCTP could significantly decrease the blood leukocyte, neutrophil, monocyte, basophil, and eosinophil amounts and LPS contents in ALI mice compared with the model group (p < 0.05), improving lymphocyte amounts (p < 0.05). Moreover, compared with the model group, NCTP could decrease lung tissue TNF-α, IL-6, and IL-1β levels (p < 0.05) and downregulate the protein expression of TLR4, MyD88, TRAF6, IKKβ, IκB-α, p-IκB-α, NF-κB p65, p-NF-κB p65, NLRP3, ASC, and Caspase1 in lung tissues (p < 0.05). Furthermore, NCTP could inhibit ileum histopathological injuries, restoring the ileum tight junctions by increasing the expression of ZO-1 and occludin. Simultaneously, NCTP could reverse the gut microbiota disorder, restore the diversity of gut microbiota, increase the relative abundance of Clostridiales and Lachnospiraceae, and enhance the content of SCFAs (acetic acid, propionic acid, and butyric acid) in feces. These results suggested that NCTP has preventive effects on septic ALI, and its mechanism is related to the regulation of gut microbiota, SCFA metabolism, and the TLR-4/NF-κB and NLRP3 pathways. Full article
(This article belongs to the Special Issue Molecular Insight into Plant Bioactive Compounds)
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Review

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24 pages, 1609 KiB  
Review
Current and Potential Use of Biologically Active Compounds Derived from Cannabis sativa L. in the Treatment of Selected Diseases
by Bożena Bukowska
Int. J. Mol. Sci. 2024, 25(23), 12738; https://doi.org/10.3390/ijms252312738 - 27 Nov 2024
Cited by 5 | Viewed by 3433
Abstract
Cannabis sativa L. contains numerous compounds with antioxidant and anti-inflammatory properties, including the flavonoids and the cannabinoids, particularly Δ-9-tetrahydrocannabinol (THC) and cannabidiol (CBD). Cannabinoids have an effect on the endocannabinoid system (ECS), a cellular communication network, and are, hence, widely studied for medical [...] Read more.
Cannabis sativa L. contains numerous compounds with antioxidant and anti-inflammatory properties, including the flavonoids and the cannabinoids, particularly Δ-9-tetrahydrocannabinol (THC) and cannabidiol (CBD). Cannabinoids have an effect on the endocannabinoid system (ECS), a cellular communication network, and are, hence, widely studied for medical applications. Epidiolex®, a 99% pure oral CBD extract, has been approved by the FDA for the treatment of epilepsy. Nabiximols (Sativex) is an oromucosal spray containing equal volume of THC and CBD, and it is commonly used as an add-on treatment for unresponsive spasticity in multiple sclerosis (MS) patients. Several in vitro and in vivo studies have also shown that cannabinoids can be used to treat various types of cancer, such as melanoma and brain glioblastoma; the first positive clinical trials on the anticancer effect of a THC:CBD blend with temozolomide (TMZ) in the treatment of highly invasive brain cancer are very promising. The cannabinoids exert their anticancer properties in in vitro investigations by the induction of cell death, mainly by apoptosis and cytotoxic autophagy, and the inhibition of cell proliferation. In several studies, cannabinoids have been found to induce tumor regression and inhibit angiogenic mechanisms in vitro and in vivo, as well as in two low-numbered epidemiological studies. They also exhibit antiviral effects by inhibiting ACE2 transcription, blocking viral replication and fusion, and acting as anti-inflammatory agents; indeed, prior CBD consumption (a study of 93,565 persons in Chicago) has also been associated with a much lower incidence of SARS-CoV-2 infections. It is postulated that cannabis extracts can be used in the treatment of many other diseases such as systemic lupus erythematosus, type 1 diabetes, or various types of neurological disorders, e.g., Alzheimer’s disease. The aim of this review is to outline the current state of knowledge regarding currently used medicinal preparations derived from C. sativa L. in the treatment of selected cancer and viral diseases, and to present the latest research on the potential applications of its secondary metabolites. Full article
(This article belongs to the Special Issue Molecular Insight into Plant Bioactive Compounds)
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