ijms-logo

Journal Browser

Journal Browser

Drug Discovery: Design, Synthesis and Activity Evaluation

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 31 January 2025 | Viewed by 476

Special Issue Editors


E-Mail Website
Guest Editor
LAQV-REQUIMTE, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
Interests: heterocyclic compounds

E-Mail Website
Guest Editor
LAQV-REQUIMTE, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
Interests: organic chemistry; green synthetic organic chemistry; synthesis of heterocyclic compounds; natural products; NMR techniques; synthesis of new compounds with biocidal and antioxidant activities
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Special Issue “Drug Discovery: Design, Synthesis and Activity Evaluation” aims at publishing studies within the medicinal chemistry field. In particular, it intends to cover the early stage of preclinical research in the drug discovery pipeline, including target identification and validation; hit discovery; assay development and screening; high-throughput screening; hit to lead; lead optimization; in vivo, in vitro and ex vivo assays; absorption, distribution, metabolism, and excretion (ADME); and drug delivery. Moreover, it welcomes not only original research papers, but also comprehensive reviews.

The original research papers should comprise the design (with or without computational support), organic synthesis, characterization, and biological activity evaluation of novel potent lead compounds, considering small to large biologically active molecules.

Dr. Joana L. C. Sousa
Prof. Dr. Artur M. S. Silva
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. 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

  • drug design
  • organic synthesis
  • biological activity evaluation
  • biologically active compounds
  • diagnostic/therapeutic agents
  • labeled ligands
  • structure–activity relationships (SARs)
  • structural biological studies
  • computational studies
  • pharmacokinetics/pharmacodynamics
  • drug delivery

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

15 pages, 4622 KiB  
Article
Computational Design of Novel Cyclic Peptides Endowed with Autophagy-Inhibiting Activity on Cancer Cell Lines
by Marco Albani, Enrico Mario Alessandro Fassi, Roberta Manuela Moretti, Mariangela Garofalo, Marina Montagnani Marelli, Gabriella Roda, Jacopo Sgrignani, Andrea Cavalli and Giovanni Grazioso
Int. J. Mol. Sci. 2024, 25(9), 4622; https://doi.org/10.3390/ijms25094622 - 24 Apr 2024
Viewed by 260
Abstract
(1) Autophagy plays a significant role in development and cell proliferation. This process is mainly accomplished by the LC3 protein, which, after maturation, builds the nascent autophagosomes. The inhibition of LC3 maturation results in the interference of autophagy activation. (2) In this study, [...] Read more.
(1) Autophagy plays a significant role in development and cell proliferation. This process is mainly accomplished by the LC3 protein, which, after maturation, builds the nascent autophagosomes. The inhibition of LC3 maturation results in the interference of autophagy activation. (2) In this study, starting from the structure of a known LC3B binder (LIR2-RavZ peptide), we identified new LC3B ligands by applying an in silico drug design strategy. The most promising peptides were synthesized, biophysically assayed, and biologically evaluated to ascertain their potential antiproliferative activity on five humans cell lines. (3) A cyclic peptide (named Pep6), endowed with high conformational stability (due to the presence of a disulfide bridge), displayed a Kd value on LC3B in the nanomolar range. Assays accomplished on PC3, MCF-7, and A549 cancer cell lines proved that Pep6 exhibited cytotoxic effects comparable to those of the peptide LIR2-RavZ, a reference LC3B ligand. Furthermore, it was ineffective on both normal prostatic epithelium PNT2 and autophagy-defective prostate cancer DU145 cells. (4) Pep6 can be considered a new autophagy inhibitor that can be employed as a pharmacological tool or even as a template for the rational design of new small molecules endowed with autophagy inhibitory activity. Full article
(This article belongs to the Special Issue Drug Discovery: Design, Synthesis and Activity Evaluation)
Show Figures

Graphical abstract

Back to TopTop