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Molecular Study on Biofunctional Properties of Plant Bioactives
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Molecular Study on Biofunctional Properties of Plant Bioactives

A Special Issue of International Journal of Molecular Sciences (ISSN 1422-0067) belonging to the section "Bioactives and Nutraceuticals".

Deadline for manuscript submissions: 10 October 2026 | Viewed by 1437

Editors

Dr. Isidora Milosavljevic

E-Mail Website
Guest Editor
1. Department of Pharmacy, Faculty of Medical Sciences, University of Kragujevac, 69 Svetozara Markovica St., 34000 Kragujevac, Serbia
2. Center of Excellence for Redox Balance Research in Cardiovascular and Metabolic Disorders, Faculty of Medical Sciences, University of Kragujevac, 34000 Kragujevac, Serbia
Interests: doxorubicin-induced cardiotoxicity; myocarditis; isolated rat heart; cardiomyocites; cisplatin-induced cardiotoxicity; natural products; plant extracts
Dr. Jovana N. Novakovic

E-Mail Website
Guest Editor
1. Department of Pharmacy, Faculty of Medical Sciences, University of Kragujevac, 69 Svetozara Markovica St., 34000 Kragujevac, Serbia
2. Center of Excellence for Redox Balance Research in Cardiovascular and Metabolic Disorders, Faculty of Medical Sciences, University of Kragujevac, 34000 Kragujevac, Serbia
Interests: plant bioactives; biofunction

Special Issue Information

Dear Colleagues,

Plant extracts represent an extraordinary source of structurally diverse bioactive molecules capable of modulating key biochemical and molecular pathways relevant to human health. With the rapid expansion of omics technologies, high-resolution analytical methods, and advanced in vitro and in vivo models, we are now able to explore these natural compounds with unprecedented depth and precision. Nevertheless, the molecular mechanisms that underlie their antioxidant, anti-inflammatory, metabolic, cardioprotective, neuroprotective, and immunomodulatory activities remain only partially understood.

This Special Issue, “Molecular Study on Biofunctional of Plant Bioactives”, aims to bring together cutting-edge research that clarifies the molecular targets, signaling pathways, receptor interactions, and structure–activity relationships of plant-derived compounds. We particularly encourage studies employing molecular docking, transcriptomics, proteomics, metabolomics, cellular models, and animal systems to dissect functional effects at the mechanistic level.

By gathering high-quality original research and comprehensive reviews, this Special Issue seeks to advance our understanding of plant bioactives and inspire the development of innovative, evidence-based natural therapeutics.

We warmly welcome your contributions.

Dr. Isidora Milosavljevic
Dr. Jovana N. Novakovic
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • plant bioactives
  • bioactive compounds
  • phytochemicals
  • molecular mechanisms
  • oxidative stress
  • anti-inflammatory activity
  • therapeutic potential
  • structure–activity relationship
  • cell culture models
  • animal models

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Published Papers (3 papers)

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Research

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35 pages, 9987 KB  
Article
Behavioral and Biochemical Effects of Vitexin–Isovitexin-Loaded Microcapsule Combination on Restraint Stress Mouse Model
by Huynh Nhu Mai, Kien Duc Ngo, Manh Hung Tran, Duc Tuan Nguyen, Hoang-Han Do, Lam Truong Tuong, Viet-Cuong Nguyen, Nopphadol Udomluck, Phuong Tram Nguyen, Minh Hien Khuu, Ngoc Phuc Nguyen Nguyen, Nhu Y Vo and Minh-Quan Le
Int. J. Mol. Sci. 2026, 27(19), 8731; https://doi.org/10.3390/ijms27198731 - 30 Sep 2026
Viewed by 44
Abstract
Chronic stress and anxiety highlight the need for safer natural alternatives to conventional therapies with severe adverse effects, yet the combined behavioral and biochemical effects of vitexin and its structural isomer, isovitexin, remain insufficiently investigated. This study evaluated the effects of a vitexin–isovitexin [...] Read more.
Chronic stress and anxiety highlight the need for safer natural alternatives to conventional therapies with severe adverse effects, yet the combined behavioral and biochemical effects of vitexin and its structural isomer, isovitexin, remain insufficiently investigated. This study evaluated the effects of a vitexin–isovitexin mixture in both crude and microencapsulated forms under acute and repeated restraint stress. In vitro radical-scavenging activity was assessed via the DPPH assay. In vivo, male Swiss albino mice subjected to acute (4 h) and repeated (4 h × 7 days) restraint stress received oral administration of the mixture (30 mg/kg) 30 min before each stress session, followed by behavioral testing and biochemical analysis; molecular docking was used as an exploratory approach to assess predicted structural compatibility with selected stress-related targets. In vitro, the mixture exhibited DPPH radical-scavenging activity. In vivo, the effects differed between the acute and repeated stress models, with significant changes in several behavioral outcomes, serum cortisol, and GSH levels, whereas MDA and TST responses were less consistent. Molecular docking suggested predicted structural compatibility of vitexin and isovitexin with SERT, 5-HT1A, GABAA, the glucocorticoid receptor, and Keap1. Overall, the VTX-iVTX mixture showed variable effects on stress-related behavioral and biochemical outcomes, with microencapsulation showing effects comparable to the crude form in most parameters and more pronounced effects in selected outcomes. Full article
(This article belongs to the Special Issue Molecular Study on Biofunctional Properties of Plant Bioactives)
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21 pages, 26731 KB  
Article
Network Pharmacology and Molecular Docking of Syzygium nervosum Extracts on Antiproliferative Effect in Prostate Cancer
by Napatsorn Saiyasit, Tanakamol Mahawan, Nitchakan Darai, Pilaiporn Thippraphan, Yawitthaphorn Soihin, Sunee Chansakaow, Aya Naiki-Ito, Satoru Takahashi and Weerakit Taychaworaditsakul
Int. J. Mol. Sci. 2026, 27(13), 5977; https://doi.org/10.3390/ijms27135977 - 3 Jul 2026
Viewed by 908
Abstract
Prostate cancer (PCa) is one of the most common causes of cancer-related mortality in men globally. Although current therapies can control early-stage disease, advanced PCa remains difficult to treat because of therapeutic resistance and adverse side effects, highlighting the need for new treatment [...] Read more.
Prostate cancer (PCa) is one of the most common causes of cancer-related mortality in men globally. Although current therapies can control early-stage disease, advanced PCa remains difficult to treat because of therapeutic resistance and adverse side effects, highlighting the need for new treatment strategies. Syzygium nervosum (SN), a medicinal plant rich in bioactive compounds such as gallic acid and ellagic acid, has demonstrated anticancer properties in several malignancies; however, its effects on PCa remain unclear. This study investigated the anticancer potential of SN using integrated computational and in vitro approaches. DU145 and PC-3 prostate cancer cells were treated with SN extract at concentrations of 25–400 µg/mL for 24 and 48 h. Cell viability, colony formation, and cell-cycle progression were evaluated to determine antiproliferative activity. In parallel, computational analyses were performed to predict molecular targets of SN-derived compounds. Our results displayed that SN extract reduced cell viability, suppressed clonogenic growth, and disrupted cell-cycle progression in both cell lines. Computational findings suggested that gallic and ellagic acids may interact with key regulatory proteins related to cell proliferation and survival, including AKT and CDK2. Overall, SN demonstrates promising anticancer activity and may represent a potential therapeutic source for prostate cancer treatment. Full article
(This article belongs to the Special Issue Molecular Study on Biofunctional Properties of Plant Bioactives)
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Review

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47 pages, 1367 KB  
Review
Network Pharmacology-Guided Phytochemical Polypharmacology: Integrating Molecular Mechanisms, Experimental Validation and Clinical Translation
by Saahil A. Singh, Prabodh Wankhade, Rajesh Godvarthi, Rupesh Warbhe, Prashanth Khartade, Mohd Basheeruddin and Shilpa Narwade
Int. J. Mol. Sci. 2026, 27(19), 8683; https://doi.org/10.3390/ijms27198683 - 28 Sep 2026
Viewed by 103
Abstract
Network pharmacology offers a systems-level framework for prioritising potential multi-target actions of phytochemicals, but predicted network convergence alone does not establish pharmacologically relevant polypharmacology. This structured narrative review evaluates curcumin, berberine, epigallocatechin-3-gallate (EGCG), and resveratrol as representative case studies, drawing on substantial mechanistic, [...] Read more.
Network pharmacology offers a systems-level framework for prioritising potential multi-target actions of phytochemicals, but predicted network convergence alone does not establish pharmacologically relevant polypharmacology. This structured narrative review evaluates curcumin, berberine, epigallocatechin-3-gallate (EGCG), and resveratrol as representative case studies, drawing on substantial mechanistic, pharmacokinetic, and translational literature. Evidence is appraised across computational prediction, biochemical interaction, cellular pathway modulation, target engagement or functional validation, in vivo pharmacology, and human evidence, with an emphasis on exposure compatibility. Across the four compounds, overlapping effects on inflammatory, metabolic, stress-response, and growth-regulatory pathways are supported predominantly by cellular and pathway-level studies. In contrast, direct target engagement, causal contribution, and clinically achievable exposure are less consistently demonstrated. Human pharmacokinetic and tissue-exposure studies show that systemic parent-compound concentrations may differ markedly from those used in mechanistic experiments, although local exposure and metabolites can modify this relationship. Clinical studies support selected pharmacodynamic or metabolic effects but do not establish that therapeutic benefit results from the simultaneous engagement of the broad, predicted target networks. Emerging computational, experimental, and delivery approaches can strengthen hypothesis prioritisation but do not replace mechanistic validation. We propose an exposure-aware, evidence-tiered framework in which clinically meaningful phytochemical polypharmacology requires convergence of achievable exposure, target engagement, causal pharmacodynamics, and clinical outcomes. Full article
(This article belongs to the Special Issue Molecular Study on Biofunctional Properties of Plant Bioactives)
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