Special Issue "Computational Approaches for the Discovery and Development of Pharmacologically Active Natural Products"

A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".

Deadline for manuscript submissions: 28 February 2021.

Special Issue Editor

Prof. Dr. José L. Medina-Franco
Website
Guest Editor
DIFACQUIM Research group, Department of Pharmacy, National Autonomous University of Mexico (UNAM), Avenida Universidad 3000, Mexico City 04510, Mexico
Interests: drug discovery; computational medicinal chemistry; chemoinformatics; molecular modeling; epigenetics; natural products; food chemicals.
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Special Issue Information

Dear Colleagues,

Natural products continue to be a significant source of active compounds. Natural products from different sources have provided a large number of molecules approved for clinical use or that have been used as starting points for hit-to-lead optimization programs. Similarly, natural products have inspired the synthesis and development of biologically active molecules. However, identifying and developing pharmacologically active natural products efficiently and systematically is challenging. To this end, a broad range of computational approaches have evolved in recent years. The goal of this Special Issue is to present recent progress on computationally driven advances and the applications of different methods to identify and develop pharmacologically active natural products.

We invite scientists to submit their original research (as full papers or short communications) and review papers for publication in this Special Issue. The topics of interest include but are not limited to the virtual screening and molecular modelling of natural products and semi-synthetic compounds, reverse pharmacognosy or target fishing, the computer-guided optimization of hits from natural sources, and natural product databases: new or updated databases, the chemoinformatic analysis of the contents, diversity, and the coverage of chemical space.

I look forward to your contributions.

Prof. Dr. José L. Medina-Franco
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 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. Biomolecules 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 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.

Keywords

  • natural products
  • natural product databases
  • peptides
  • semi-synthetic compounds
  • drug discovery
  • chemoinformatics
  • target fishing
  • virtual screening
  • molecular modelling.

Published Papers (1 paper)

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Research

Open AccessArticle
Synthesis and Inhibitory Studies of Phosphonic Acid Analogues of Homophenylalanine and Phenylalanine towards Alanyl Aminopeptidases
Biomolecules 2020, 10(9), 1319; https://doi.org/10.3390/biom10091319 - 14 Sep 2020
Abstract
A library of novel phosphonic acid analogues of homophenylalanine and phenylalanine, containing fluorine and bromine atoms in the phenyl ring, have been synthesized. Their inhibitory properties against two important alanine aminopeptidases, of human (hAPN, CD13) and porcine (pAPN) origin, were evaluated. Enzymatic studies [...] Read more.
A library of novel phosphonic acid analogues of homophenylalanine and phenylalanine, containing fluorine and bromine atoms in the phenyl ring, have been synthesized. Their inhibitory properties against two important alanine aminopeptidases, of human (hAPN, CD13) and porcine (pAPN) origin, were evaluated. Enzymatic studies and comparison with literature data indicated the higher inhibitory potential of the homophenylalanine over phenylalanine derivatives towards both enzymes. Their inhibition constants were in the submicromolar range for hAPN and the micromolar range for pAPN, with 1-amino-3-(3-fluorophenyl) propylphosphonic acid (compound 15c) being one of the best low-molecular inhibitors of both enzymes. To the best of our knowledge, P1 homophenylalanine analogues are the most active inhibitors of the APN among phosphonic and phosphinic derivatives described in the literature. Therefore, they constitute interesting building blocks for the further design of chemically more complex inhibitors. Based on molecular modeling simulations and SAR (structure-activity relationship) analysis, the optimal architecture of enzyme-inhibitor complexes for hAPN and pAPN were determined. Full article
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: DiaNat-DB: A database of biologically active compounds from antidiabetic plants
Authors: Abraham Madariaga Mazon; Karina Martinez Mayorga
Affiliation: Universidad Nacional Autónoma de México, Ciudad de México, Mexico

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