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Advanced Analytical Methods for Marine Natural Product Discovery

A special issue of Marine Drugs (ISSN 1660-3397). This special issue belongs to the section "Marine Pharmacology".

Deadline for manuscript submissions: 31 December 2026 | Viewed by 3150

Editor

Third Institute of Oceanography, Ministry of Natural Resources, Xiamen, China
Interests: marine fungi; natural products; metabolomics; molecular network; diterpenoid
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Analytical methods play a crucial part in the separation and purification of natural products. A variety of traditional analytical approaches, such as those based on TLC, HPLC, MS, and NMR, as well as further analytical strategies like metabolomics and molecular networking, have been offering targets and clues for separation and purification. With the continuous advancement of analytical technologies, new analytical methods have emerged and have been applied to the field of natural product separation and purification. Meanwhile, the long-used analytical methods have also guided the separation of numerous novel natural products.

This Special Issue focuses on the latest developments in analytical methods related to natural product isolation and purification. We welcome the submission of original research articles, reviews, and conceptual papers that highlight the application of new analytical techniques in this area, as well as the achievements in the separation of new natural products guided by traditional analytical methods. Researchers from academia and industry are invited to contribute to this Special Issue to share their insights and findings on the cutting-edge analytical methods and their significant impact on natural product research.

Dr. Jinmei Xia
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 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. Marine Drugs is an international peer-reviewed open access monthly 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 2900 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.

Keywords

  • analytical methods
  • marine natural products
  • LC-MS
  • NMR
  • metabolomics
  • molecular networking

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Published Papers (1 paper)

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Research

23 pages, 7038 KB  
Article
Molecular Docking and Dynamics Simulations Reveal the Antidiabetic Potential of a Novel Fucoxanthin Derivative from Chnoospora minima
by Sachini Sigera, Kavindu D. Theekshana, Sathmi G. Dinanja, Pasindu Eranga, Nayanatharie Karunathilake, Shamali Abeywardhana, Laksiri Weerasinghe, Tharindu Senapathi and Dinithi C. Peiris
Mar. Drugs 2025, 23(12), 471; https://doi.org/10.3390/md23120471 - 9 Dec 2025
Cited by 4 | Viewed by 2722
Abstract
Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder requiring safer and more effective therapeutic alternatives. This study investigates a novel fucoxanthin derivative isolated from the marine brown alga Chnoospora minima using a comprehensive in silico approach. Molecular docking revealed that the [...] Read more.
Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder requiring safer and more effective therapeutic alternatives. This study investigates a novel fucoxanthin derivative isolated from the marine brown alga Chnoospora minima using a comprehensive in silico approach. Molecular docking revealed that the derivative exhibited higher binding affinities toward α-amylase (–9.4 kcal/mol) and α-glucosidase (–8.0 kcal/mol) compared to the reference drug acarbose (–8.5 and –7.4 kcal/mol, respectively). Pharmacokinetic analysis predicted good intestinal absorption and P-gp inhibition (0.894) and moderate plasma clearance (7.864 mL/min/kg), while toxicity predictions classified it in toxicity class 3, with no respiratory or ocular toxicity. Drug-likeness evaluation showed only one Lipinski and one Veber rule violation, common for natural products. Molecular dynamics simulations conducted for 100 ns using NAMD 3.0 confirmed stable protein–ligand complexes with average RMSD values of ~1.3 Å and ~1.8 Å for α-amylase and α-glucosidase, respectively, and consistent hydrogen bonding profiles. Structural analysis identified a substitution of the allene bond with an unsaturated ketone at the C8′ position as a key contributor to enhanced enzyme interaction. The findings suggest that this fucoxanthin derivative is a promising natural candidate for T2DM therapy and warrants further investigation through lab experiments (in vitro and in vivo). Full article
(This article belongs to the Special Issue Advanced Analytical Methods for Marine Natural Product Discovery)
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