New Screening of Marine Natural Products

A special issue of Marine Drugs (ISSN 1660-3397).

Deadline for manuscript submissions: 31 October 2024 | Viewed by 865

Special Issue Editors


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Guest Editor
School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China
Interests: drug discovery; molecular docking; pharmacology of natural products
School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China
Interests: discovery; optimization and application transformation of leading drugs for aging and chronic metabolic diseases

Special Issue Information

Dear Colleagues,

In parallel with the progress made in solved protein structures over the past six decades, over 40,000 marine natural product (MNP) structures have been identified. Notably, recent advancements in deep learning methodologies have propelled protein structure prediction to new heights. Consequently, the structure-based screening of MNPs is undergoing transformation. Computational models, biochemical assays, and cellular models have emerged as pivotal strategies for marine drug discovery. This Special Issue aims to compile cutting-edge research encompassing MNP databases, structure-guided drug discovery and pharmacological studies of MNPs, and predictive methods for MNP activities. Submissions focusing on both the methodological advancements in MNP screening and the pharmacology of MNPs are highly encouraged.

Dr. Ximing Xu
Dr. Jiejie Hao
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 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. 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

  • structure-based marine drug discovery
  • screening of marine natural products
  • molecular docking
  • high-throughput screening
  • activity prediction of marine natural products
  • deep learning
  • machine learning
  • molecular dynamics simulation

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Published Papers (1 paper)

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Research

20 pages, 11030 KiB  
Article
Identification of Marine-Derived SLC7A11 Inhibitors: Molecular Docking, Structure-Based Virtual Screening, Cytotoxicity Prediction, and Molecular Dynamics Simulation
by Jiaqi Chen, Xuan Li, Jiahua Tao and Lianxiang Luo
Mar. Drugs 2024, 22(8), 375; https://doi.org/10.3390/md22080375 - 20 Aug 2024
Viewed by 662
Abstract
The search for anticancer drugs that target ferroptosis is a promising avenue of research. SLC7A11, a key protein involved in ferroptosis, has been identified as a potential target for drug development. Through screening efforts, novel inhibitors of SLC7A11 have been designed with the [...] Read more.
The search for anticancer drugs that target ferroptosis is a promising avenue of research. SLC7A11, a key protein involved in ferroptosis, has been identified as a potential target for drug development. Through screening efforts, novel inhibitors of SLC7A11 have been designed with the aim of promoting ferroptosis and ultimately eliminating cancer cells. We initially screened 563 small molecules using pharmacophore and 2D-QSAR models. Molecular docking and ADMET toxicity predictions, with Erastin as a positive control, identified the small molecules 42711 and 27363 as lead compounds with strong inhibitory activity against SLC7A11. Further optimization resulted in the development of a new inhibitor structure (42711_11). Molecular docking and ADMET re-screening demonstrated successful fragment substitution for this small molecule. Final molecular dynamics simulations also confirmed its stable interaction with the protein. These findings represent a significant step towards the development of new therapeutic strategies for ferroptosis-related diseases. Full article
(This article belongs to the Special Issue New Screening of Marine Natural Products)
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