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Special Issue "Structure–Activity Relationships (SAR) of Natural Products"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: 31 December 2019

Special Issue Editors

Guest Editor
Prof. Wolfgang Sippl

Martin-Universitat Halle-Wittenberg, Institute of Pharmacy, Halle, Germany
Website | E-Mail
Interests: epigenetic inhibitors; natural products; structure-based design; virtual screening, cheminformatics cheminformatics
Guest Editor
Dr. Fidele Ntie-Kang

University of Buea, Buea, Cameroon
Website | E-Mail
Interests: natural products; structure-based design drug design and discovery; QSAR; pharmacophore modeling; natural product database development; ADMET prediction; virtual screening; ecotoxicity

Special Issue Information

Dear Colleagues,

We are pleased to host a Special Issue in the journal Molecules (IF: 3.098) on “Structure–Activity Relationships (SAR) of Natural Products (NPs)” in drug discovery. This topic has recently drawn a lot of attention and there is increasing interest in NPs as a “source of inspiration” for the discovery of new lead compounds. This is because compounds from natural sources are finetuned to bind to specific classes of drug targets. Thus, NPs are gaining attention as sources of lead compounds with novel scaffolds. In this Special Issue, we focus on NPs and NP mimics and their derivatives, which play a role in several biochemical processes, including those showing potential for development into drugs.

Goal: This Special Issue is focused on NPs from fungal, microbial, marine and plant sources, which host biosynthesis processes for making secondary metabolites. Synthetically modified compounds, particularly those derived from QSAR or SAR studies through computer modeling, in vitro and in vivo testing are very welcome.

Scope: Submissions are welcome in (but not limited to) the following topics:

  • Bioactive NPs against neglected tropical diseases and cancer
  • Insight from binding free energy calculations, docking, parmacophore modeling and molecular dynamics involving small molecule NPs and NP mimics.
  • Structure–activity relations in plant-based and marine-based alkaloids
  • Natural remedies and pharmacogenomics of age-related and neurodegenerative disorders.
  • Natural products in environmental remediation
  • Implications of compounds of natural origin in disease-associated epigenetic mechanisms
  • Chemoinformatics exploration of the chemical space and target space of natural products with epigenetic functions
  • Bromodomain inhibitors of natural origin
  • Epigenetics in plant, fungal and microbial biosynthesis
  • Network pharmacology associated with treatment with natural remedies
  • Protein glycosylation and implications for genes, environment and disease

Details for authors: Submissions (editorials, reviews, original research, etc.) are welcome. 

Prof. Wolfgang Sippl
Dr. Fidele Ntie-Kang
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 papers will be 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. Molecules is an international peer-reviewed open access semimonthly 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 1800 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.


  • natural products
  • structure–activity relationship
  • drug discovery
  • small molecules

Published Papers

This special issue is now open for submission.
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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