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A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: 20 August 2025 | Viewed by 7568

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Dr. Erick Paul Gutiérrez Grijalva

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Cátedras CONACYT, Centro de Investigación en Alimentación y Desarrollo, A.C., Culiacán Rosales 80110, Sinaloa, Mexico
Interests: phytochemicals; bioaccessibility; polyphenols; in vitro digestion; medicinal plants; antioxidants; functional foods
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. José Basilio Heredia

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Centro de Investigación en Alimentación y Desarrollo, A.C. Carretera Eldorado km 5.5, Campo El Diez, Culiacán 80110, Mexico
Interests: phytochemistry; food chemistry; antioxidants; functional foods; food processing
Special Issues, Collections and Topics in MDPI journals

Dr. Evangelina García-Armenta

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Facultad de Ciencias Químico Biológicas, Universidad Autónoma de Sinaloa, Ciudad Universitaria, Culiacán 80013, Sinaloa, Mexico
Interests: food engineering; fractal analysis; food nanotechnology; mathematical modeling; biomathematics; food thermodynamics

Special Issue Information

Dear Colleagues,

Phytochemicals are naturally occurring plant metabolites that are also found in some fungi and animals, like crustaceans. They include various compounds such as saponins, terpenes, essential oils, glucosinolates, cyanogenic glucosides, flavonoids, and phenolic acids. These compounds have been extensively studied for their many health-promoting properties against non-communicable and infectious diseases. The latest research focuses on developing green extraction methods to obtain these compounds, improving their bioavailability (as they often have low bioavailability), and exploring their potential as biocidal agents against agricultural pathogens. This Special Issue highlights the various applications of phytochemicals, including their use in pharmacology, the food industry, dietary supplements, agriculture, the cosmeceutical industry, and in circular economy initiatives to extract phytochemicals from waste.

Dr. Erick Paul Gutiérrez Grijalva
Prof. Dr. José Basilio Heredia
Dr. Evangelina García-Armenta
Guest Editors

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Keywords

phytochemicals
polyphenols
biopharmaceuticals
plant disease
natural products
antimicrobial agents

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Published Papers (8 papers)

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Research

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27 pages, 6095 KiB

Open AccessArticle

Computational Prediction of Ginsenosides Targeting ADGRG3/GPR97 in Cancer and Immune Pathways: A Multi-Faceted In Silico Approach

by Jing Lu

Appl. Sci. 2025, 15(8), 4332; https://doi.org/10.3390/app15084332 - 14 Apr 2025

Viewed by 161

Abstract

Ginsenosides are bioactive secondary metabolites in ginseng, which have gained popularity for their usage in traditional Oriental medicine. Many studies have reported that ginsenosides exert their effects through multiple pathways, such as GPCR-related pathways. However, focusing on their specific interactions with ADGRG3 (GPR97) can provide possible insights to inform targeted intervention strategies in oncology and immunotherapy through the tumor–immune microenvironment interactions. Thus, this study employed an integrative in silico computational strategy to investigate ginsenosides as possible targets of ADGRG3. First, gene expression was analyzed using multiple databases such as TCGA, cBioPortal, and TIMER, revealing the differential expression of ADGRG3 across cancers, with notable overexpression in leukemia. Then, the virtual screening of 128 ginsenosides identified five top candidates (Rg3, Rk3, F5, Rg7, and F1) that showed strong binding energy (−10.7 −10.6, −10.5, −10.4, and −10.3 kcal/mol, respectively) with ADGRG3, as determined through in silico molecular docking (MD). Computational approaches such as molecular dynamics simulations (MDSs), free binding energy calculations (MM-PBSA), and ADMET profiling confirmed the stability of these complexes’ favorable ADMET predictions, respectively, which warrants further experimental validation through in vitro and in vivo pharmacokinetic studies. Finally, the computational protein–protein interaction and pathway enrichment analyses of ADGRG3 demonstrated immune-related pathways, such as neutrophil degranulation and GPCR signaling, emphasizing its role in cancer progression and immune modulation. These computational findings predict ADGRG3 as a viable target for cancer and immune pathways and ginsenosides as natural ligands. Further in vitro and in vivo preclinical and clinical studies are warranted to validate the interactions of ADGRG3 with ginsenosides. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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14 pages, 499 KiB

Open AccessArticle

Polyphenol and Flavonoid Content and Antioxidant Activity of Hypericum perforatum L. (St. John’s Wort) Extracts for Potential Pharmaceutical and Cosmetic Applications

by Ewelina Błońska-Sikora, Agnieszka Zielińska, Natalia Dobros, Katarzyna Paradowska and Monika Michalak

Appl. Sci. 2025, 15(5), 2590; https://doi.org/10.3390/app15052590 - 27 Feb 2025

Viewed by 592

Abstract

St. John’s wort (Hypericum perforatum) has been used for centuries in traditional medicine owing to its high content of various bioactive metabolites and wide geographic occurrence. Nowadays, it plays an important role in the pharmaceutical industry and is increasingly significant in modern cosmetology. The objective of this study was to assess the antioxidant activity and compare the content of polyphenolic compounds in two commercial extracts of H. perforatum, glycerol–water and propylene glycol–water, which are used as cosmetic raw materials. The HPLC method was used to determine phenolic compounds. The total polyphenol content and total flavonoid content of H. perforatum extracts were determined using spectrophotometric methods. Free radical-scavenging properties were analyzed using a 2,2-diphenyl-1-picrylhydrazyl radical assay with electron paramagnetic resonance spectroscopy (DPPH-EPR assay), as well as the ferric reducing antioxidant power (FRAP) method. St. John’s wort extracts were able to scavenge free radicals, indicating beneficial cellular protection against oxidative stress. The use of non-toxic extractants makes it possible to obtain extracts with high antioxidant potential, which can be safely used in the pharmaceutical and cosmetics industries. The results of this study, i.e., the values for TPC, TFC, and antioxidant activity (DPPH and FRAP), suggest that Hypericum perforatum, especially the glycerol–water extract, has antioxidant potential. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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20 pages, 1733 KiB

Open AccessArticle

New Insights into Common Bean (Phaseolus vulgaris L.) Sprouts: Pilot Studies on the Formulation of a Cosmeceutical Based on Micellar Extracts Bean Sprouts

by Katarzyna Wojciechowska, Ewelina Rostkowska, Grażyna Ginalska, Łukasz Zimmer and Ewa Poleszak

Appl. Sci. 2025, 15(4), 1831; https://doi.org/10.3390/app15041831 - 11 Feb 2025

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Abstract

The search for new active plant ingredients is crucial for the development of innovative cosmetic products. Micellar extracts from plant raw materials are not yet widely popular in cosmetics; however, scientific reports suggest that this form of extract is superior to standard extracts due to its enhanced ability to solubilize active compounds, improve their stability, and facilitate better penetration into the skin. For this reason, our research focuses on an innovative in its applicative form micellar extract from common bean sprouts (Phaseolus vulgaris L.) with a favorable composition and promising biological activity. The aim of this study was to develop a cream formulation containing this extract and evaluate its effects using in vivo tests. Six formulations were assessed for their physicochemical properties, and a comparative analysis was conducted against a reference cream and placebo cream. For the in vivo efficacy tests, the cream, which exhibited optimal physicochemical properties and long-term stability, was selected and tested on a group of 45 volunteers. The evaluation utilized Multi-Probe Adapter Systems to compare the cream with the micellar extract, a placebo cream (cream without the extract), and a reference antiaging cream. Results demonstrated that the formulation with micellar extract exhibited superior moisturizing, antiaging, and skin-brightening properties compared to the control groups. After 12 weeks of application, the micellar extract cream improved skin hydration by 22.31%, while the placebo cream showed only a 3.52% increase, and the reference cream achieved a 13.96% improvement. The antiaging effect, assessed based on improvements in skin elasticity parameters (R2 and R5), showed increases of 13.30% and 12.33% for the micellar extract cream, compared to 8.5% and 2.32% for the placebo cream and 6.38% and 3.82% for the reference cream, respectively. In conclusion, the common bean sprouts micellar extract shows potential as an effective active ingredient for skin care products, highlighting its promising applications in the cosmetics industry. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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21 pages, 1643 KiB

Open AccessArticle

Profiling Key Phytoconstituents in Screw-Pressed Nigella Solid Residue and Their Distribution in Products and Byproducts During Oil Processing

by Parbat Raj Thani, Joel B. Johnson, Surya Bhattarai, Tieneke Trotter, Kerry Walsh, Daniel Broszczak and Mani Naiker

Appl. Sci. 2025, 15(2), 986; https://doi.org/10.3390/app15020986 - 20 Jan 2025

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Abstract

Nigella sativa L. (generally known as black cumin) is a medicinal plant prized for its therapeutic and nutritional benefits. Its seed oil is used extensively in pharmaceuticals, nutraceuticals, cosmetics, and cooking. However, extracting oil to satisfy the world’s needs leaves behind plenty of solid residues. The seeds of Nigella are loaded with health-benefiting phytoconstituents, but so might their extraction residues. While much research on seeds and oil has been carried out, there is relatively little information about solid residue, particularly regarding health-benefiting phytoconstituents. Additionally, there is a knowledge gap relating to how phytoconstituents transfer from seeds to solid residue during oil extraction and any loss of key phytoconstituents that may occur during this transfer. Understanding the health-benefiting phytoconstituents in Nigella solid residue is crucial for unlocking its full potential for value-added applications in health and nutrition. Moreover, understanding the dynamics of these phytoconstituent transfers is essential for optimizing extraction processes and preserving the nutritional and therapeutic value of the derived products. Therefore, this study investigated the composition of the screw-press solid residues of different Nigella genotypes grown under similar environmental conditions. The results showed moderate variation in the levels of potential health-benefitting phytoconstituents in Nigella solid residues regarding total phenolic content (TPC) (720.5–934.8 mg GAE/100 g), ferric reducing antioxidant capacity (FRAP) (853.1–1010.5 mg TE/100 g), cupric reducing antioxidant capacity (CUPRAC) (3863.1–4801.5 mg TE/100 g), thymoquinone (TQ) (156.0–260.1 mg/100 g), saturated fatty acid (SFA) (2.0–2.2 mg/g), monounsaturated fatty acid (MUFA) (2.0–3.6 mg/g), and polyunsaturated fatty acid (PUFA) (8.2–12.1 mg/g). Notably, TPC, FRAP, and CUPRAC had high transfer rates into the solid residue (78.1–85.9%, 65.4–75.7%, and 84.5–90.4%, respectively), whereas TQ, SFA, MUFA, and PUFA showed lower transfer rates (15.9–19.3%, 7.5–8.9%, 12.0–18.3%, and 6.5–7.5%, respectively). When summing the values of individual phytoconstituents transferred into oil and solid residue from their respective seeds during processing, it was found that only 80.6–88.3% of TPC, 74.2–84.4% of FRAP, 86.3–92.3% of CUPRAC, 54.4–64.9% of TQ, 68.5–92.4% of SFA, 76.2–90.6% of MUFA, and 51.6–76.6% of PUFA were transferred from the total value present in their respective seeds. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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10 pages, 1689 KiB

Open AccessArticle

Stability and Bioaccessibility of β-Arbutin in Simulated Digestion Conditions

by Łukasz Sęczyk, Danuta Sugier and Piotr Sugier

Appl. Sci. 2025, 15(2), 720; https://doi.org/10.3390/app15020720 - 13 Jan 2025

Viewed by 693

Abstract

In this study, the effects of physicochemical and biochemical digestion conditions on β-arbutin stability and bioaccessibility were investigated. β-Arbutin, at doses that correspond to its natural occurrence in plant materials (i.e., 1–100 mg), was subjected to gastric and intestinal electrolyte treatments (application of physicochemical factors) or the whole digestion process (application of physicochemical and biochemical factors). Its content in in vitro bioaccessible fractions was determined using high-performance liquid chromatography (HPLC), and percentage bioaccessibility was calculated. The study shows very high stability and bioaccessibility of β-arbutin in a wide range of applied concentrations. Especially at doses ≥7.5 mg, bioaccessibility was close to 100% regardless of the stage of digestion and the type of treatment (electrolyte treatment or the whole digestion process). The assessment of phytochemicals in terms of their stability and interactions with the digestion environment can help in the future evaluation of their applicability for therapeutic purposes. The high bioaccessibility of β-arbutin within its multifunctional biological activity makes it a promising substance for phytomedicinal applications. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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16 pages, 2252 KiB

Open AccessArticle

Managing the Nutraceutical and Sensorial Qualities of Pisanello, an Ancient Tomato Landrace, in Soilless Conditions

by Fatjon Cela, Basma Najar, Isabella Taglieri, Chiara Sanmartin, Giulia Carmassi, Costanza Ceccanti, Luca Incrocci and Francesca Venturi

Appl. Sci. 2024, 14(20), 9503; https://doi.org/10.3390/app14209503 - 17 Oct 2024

Viewed by 992

Abstract

Recently, there has been significant consumer demand for traditional tomato varieties due to their favourable organoleptic qualities; however, the cultivation of these ancient varieties is becoming more restricted due to inadequate shelf life and low productivity. The “Pisanello” is a Tuscany tomato variety mainly cultivated in the provinces of Pisa, Lucca, and Livorno, and the main producers of this ancient tomato are small local farmers. The purpose of this work was, firstly, to study the range of quality parameters of this landrace tomato grown using different cultivation techniques, both in soil and soilless systems. For this purpose, the physicochemical parameters of Pisanello tomatoes grown in six different farms in Tuscany using both soilless and soil methods were investigated. Secondly, Pisanello tomatoes grown using different soilless techniques (rockwool and aeroponics) and soil-grown tomatoes (Pisanello and Goldmar F1) were evaluated from organoleptic and nutraceutical points of view. The sensory profile evaluation of all types of tomatoes under investigation was carried out. The aeroponic cultivation of Pisanello induced higher organoleptic qualities than those of tomatoes cultivated in rockwool (+34% for titratable acidity and +18% for total soluble solids). On the other hand, soilless rockwool-grown tomatoes showed a better sensory profile with respect to aeroponic cultivation. Nevertheless, the Goldmar F1 tomato, morphologically similar to ‘Pisanello’, received lower scores from the sensory panel compared to the Tuscany landrace tomato. This indicates that ancient tomato varieties selected over decades remain the preferred choice for consumers. Therefore, from a long-term viewpoint, the valorisation of local tomato varieties such as Pisanello can promote the regional commercialization of novel niche products originating from ancient fruit thanks to their acceptability by consumers. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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16 pages, 2735 KiB

Open AccessArticle

Aluminum Phosphate Nanoplates Synthesized via Green Method Using Cork Oak Somatic Embryo-Derived Phytates

by Beatriz Pintos and Arancha Gomez-Garay

Appl. Sci. 2024, 14(19), 8681; https://doi.org/10.3390/app14198681 - 26 Sep 2024

Viewed by 999

Abstract

This study presents a novel green synthesis method for aluminum phosphate (AlPO₄) nanoplates using extracts from Quercus suber somatic embryos. Traditionally, metallic nanoparticles are synthesized using harmful chemical reagents and solvents, but our approach leverages bioactive compounds, such as phytic acid (IP6) from plant extracts, offering a more sustainable alternative. We observed a high phosphate content of 23.6 μMol PO₄³⁻/mg dry weight (DW) in the extracts, which is significantly higher than in other Quercus species. Characterization through UV–VIS spectroscopy and XRD confirmed the formation of complex crystal nanoplates, where anisotropic aluminum phosphate with a triclinic crystal structure coexists with monoclinic structures, both forms of aluminum phosphate tridymite. Electron microscopy (TEM and SEM) revealed the hierarchical organization of these nanoplates, distinguishing them from the more commonly observed spherical nanoparticles. Fourier-transform infrared (FTIR) spectroscopy further validated the incorporation of phytic acid into the nanoplate structure. This innovative method not only advances sustainable nanomaterial synthesis but also demonstrates the potential for unique optical and structural properties in aluminum phosphate nanoplates, paving the way for future applications in specialized fields. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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23 pages, 1661 KiB

Open AccessReview

Advances in the Study of Bioactive Compounds and Nutraceutical Properties of Goji Berry (Lycium barbarum L.)

by Xin Shi, Xiaojing Wang, Yuhong Zheng and Li Fu

Appl. Sci. 2025, 15(1), 262; https://doi.org/10.3390/app15010262 - 30 Dec 2024

Viewed by 2003

Abstract

This review examines the nutritional composition, bioactive compounds, and potential health benefits of goji berries (Lycium barbarum L.). Goji berries contain significant amounts of carbohydrates (46–87% dry weight), proteins (5.3–14.3% dry weight), and dietary fiber (3.63–16 g/100 g fresh weight). They are rich in micronutrients, including vitamin C (2.39–48.94 mg/100 g fresh weight) and potassium (434–1460 mg/100 g fresh weight). The berries’ unique polysaccharides, particularly Lycium barbarum polysaccharides (LBPs), exhibit molecular weights ranging from 10 to 2300 kDa. Flavonoids, such as quercetin and rutin (1.0–1.3 mg/g dry weight), and carotenoids, especially zeaxanthin (0.5–1.2 mg/g dry weight), contribute to the berries’ antioxidant properties. In vitro and animal studies have demonstrated various health benefits, including antioxidant, anti-inflammatory, and immunomodulatory effects. However, more human clinical trials are needed to confirm these findings. The review also highlights the impact of geographical origin, cultivation practices, and processing methods on nutrient composition, emphasizing the need for standardization in research and commercial applications. Future research should focus on the bioavailability, metabolism, and potential synergistic effects of goji berry compounds. Full article

(This article belongs to the Special Issue Advanced Phytochemistry and Its Applications)

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