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Biological Study of Plant Bioactive Compounds
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Biological Study of 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 December 2025 | Viewed by 277

Special Issue Editor

Prof. Dr. Anna Weronika Sobańska

E-Mail Website
Guest Editor
Department of Analytical Chemistry, Medical University of Lodz, Muszynskiego 1, 90-151 Lodz, Poland
Interests: pharmacology; environmental toxicology; liquid chromatography; drug-protein interactions; in silico studies; biological activity of plants; analysis of pharmaceutical and cosmetic preparations
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Plants have played an important role in medicine, beauty care and cooking since the beginning of civilization; the earliest historical records of herbs used to treat wounds and diseases are from the Sumerian times. In this Special Issue, we wish to focus on both the historical aspects and new insights into the role of plant drugs, cosmetics, dietary supplements and spices in health and disease. We invite submissions of original research papers, reviews and case studies related to the following areas:

-  Quantification of plant actives;
-  Molecular determinants of biological activity of plants;
-  Molecular mechanisms of possible undesired side effects or toxicity of plant preparations;
-  Synthesis and activity studies of analogues of natural plant actives;
-  Plants drugs in ailments’ healing;
-  Recreational drugs based on plant actives;
-  Interactions of plant actives with other drugs;
-  Problems of polypragmasy involving plant drugs and dietary supplements.

Prof. Anna Weronika Sobańska
Guest Editor

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. 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

  • plants’ biological activity
  • analysis of plant and plant preparations
  • interactions between plants and drugs
  • drugs inspired by plant actives
  • misuse of plant preparations

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Published Papers (1 paper)

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Research

18 pages, 3948 KB  
Article
Integrating Experimental and Computational Approaches to Cardioprotection: Vascular Reactivity, Molecular Docking, and ADMET Modeling of Melicoccus bijugatus (Guinep)
by Keaton Logan, Javier Palacios, Sussan Lopez, Wesley Gray and Chukwuemeka R. Nwokocha
Int. J. Mol. Sci. 2025, 26(20), 10228; https://doi.org/10.3390/ijms262010228 - 21 Oct 2025
Abstract
Melicoccus bijugatus (Guinep) is traditionally consumed in the Caribbean and Latin America for its health benefits, yet its cardiovascular effects remain underexplored. This study investigated the therapeutic potential of Guinep by combining experimental and computational approaches. The biological evaluation of the Guinep extract [...] Read more.
Melicoccus bijugatus (Guinep) is traditionally consumed in the Caribbean and Latin America for its health benefits, yet its cardiovascular effects remain underexplored. This study investigated the therapeutic potential of Guinep by combining experimental and computational approaches. The biological evaluation of the Guinep extract was conducted by assessing the effects of modulating Angiotensin-Converting Enzyme (ACE), Angiotensin II Type 1 Receptor (AT1R), and Voltage-Gated Calcium Channels (VGCC) on vascular reactivity. Metabolites previously identified by high-resolution UHPLC-Q-Orbitrap mass spectrometry were further examined using in silico tools, including ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) prediction (pkCSM), biological activity prediction (PASS server), and molecular docking (AutoDock Vina) against cardiovascular targets (ACE: PDB 1O86, AT1R: PDB 4ZUD, VGCC: PDB 8WE8). Docking results revealed that phytochemicals such as isorhamnetin-3-O-glucoside and 3-O-caffeoylquinic acid displayed strong binding affinities with ACE (−9.3 and −8.5 kcal/mol), AT1R (−8.2 and −7.6 kcal/mol), and VGCC (−8.6 and −7.6 kcal/mol), in several cases matching or surpassing standard antihypertensive drugs. Key hydrogen bond interactions closely resembled those of reference ligands, suggesting pharmacophoric similarity. ADMET modeling confirmed favorable pharmacokinetic profiles and low predicted toxicity, supporting their drug-like potential. These findings are consistent with in vivo evidence of Guinep’s hypotensive, antioxidant, and vasodilatory properties. Vascular relaxation of Guinep extract was predominantly mediated by blockade of VGCC (53%) and AT1R (48%), while ACE inhibition accounted for 24%. Collectively, the results demonstrate that Guinep contains bioactive phytochemicals with multitarget cardiovascular activity, particularly as ACE, AT1R, and VGCC modulators. This study validates the traditional use of Guinep. Full article
(This article belongs to the Special Issue Biological Study of Plant Bioactive Compounds)
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