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Small Molecules and Peptides: New Advancing Trends in Molecular Targets...
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Small Molecules and Peptides: New Advancing Trends in Molecular Targets and Drug Discovery

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

Deadline for manuscript submissions: closed (31 January 2024) | Viewed by 6714

Special Issue Editor

Dr. Anna Baldisserotto

E-Mail Website
Guest Editor
Department of Life Sciences and Biotechnologies, University of Ferrara, 44121 Ferrara, Italy
Interests: bioactivity evaluation and characterization of natural extracts; design, synthesis and study of the activity profile of polyphenols with benzothiazolic, benzimidazole, indoline, benzofuran and imidazopyrimidine structures as multifunctional molecules against processes supported by oxidative stress and for potential skin applications; sistematic study using a multi-target approach for the discovery of new drugs with antifungine activity (dermatophytes and Candida albicans) between drugs already used for other dermatological application; study and enhancement of active ingredients of natural origin already known in the literature to possess healing abilities, in order to modify them chemically and evaluate their activity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Medicinal chemistry is concerned with drug design and the synthesis of biologically active molecules for various drug targets and diseases. The goal of the pharmaceutical chemist is to acquire new chemical molecules that can allow the discovery of new drugs and/or optimize already known pharmacological structures, thus expanding the availability of chemical drugs. The experience of pharmaceutical chemists enables them to work in a multi- and interdisciplinary environments and to interact with molecular biologists, structural biologists, pharmacologists, physical chemists, biochemists, pharmacokinetic experts, pharmaceutical technologists, toxicologists or with experts in the field of translational medicine. The idea of creating new drugs is increasingly aimed at rational design. The discovery of new drugs occurs mainly through biological screening processes and targeted approaches characterized by a deep rational knowledge of specific enzymes and/or receptors are used as targets. This Special Issue will include articles covering the latest research trends and applications of pharmaceutical chemistry. Medical scientists covering experimental approaches of chemotherapy, anticancer, cardiovascular, CNS-acting agents, natural medicines, antimicrobial drugs, and pharmacology are cordially invited to contribute a research article in this Special Issue. The degree of novelty and significance of the research will be examined prior to the peer review process.

Dr. Anna Baldisserotto
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 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 2700 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

  • design
  • synthesis
  • therapeutic drugs
  • molecular target
  • pharmaceutical agents

Published Papers (4 papers)

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Research

14 pages, 3195 KiB  
Article
A Spectroscopic and Molecular Dynamics Study on the Aggregation Properties of a Lipopeptide Analogue of Liraglutide, a Therapeutic Peptide against Diabetes Type 2
by Micaela Giannetti, Antonio Palleschi, Beatrice Ricciardi and Mariano Venanzi
Molecules 2023, 28(22), 7536; https://doi.org/10.3390/molecules28227536 - 11 Nov 2023
Viewed by 1269
Abstract
The pharmacokinetics of peptide drugs are strongly affected by their aggregation properties and the morphology of the nanostructures they form in their native state as well as in their therapeutic formulation. In this contribution, we analyze the aggregation properties of a Liraglutide analogue [...] Read more.
The pharmacokinetics of peptide drugs are strongly affected by their aggregation properties and the morphology of the nanostructures they form in their native state as well as in their therapeutic formulation. In this contribution, we analyze the aggregation properties of a Liraglutide analogue (LG18), a leading drug against diabetes type 2. LG18 is a lipopeptide characterized by the functionalization of a lysine residue (K26) with an 18C lipid chain. To this end, spectroscopic experiments, dynamic light scattering measurements, and molecular dynamics simulations were carried out, following the evolution of the aggregation process from the small LG18 clusters formed at sub-micromolar concentrations to the mesoscopic aggregates formed by aged micromolar solutions. The critical aggregation concentration of LG18 in water (pH = 8) was found to amount to 4.3 μM, as assessed by the pyrene fluorescence assay. MD simulations showed that the LG18 nanostructures are formed by tetramer building blocks that, at longer times, self-assemble to form micrometric supramolecular architectures. Full article
(This article belongs to the Special Issue Small Molecules and Peptides: New Advancing Trends in Molecular Targets and Drug Discovery)
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14 pages, 2454 KiB  
Article
Design and Synthesis of Novel Helix Mimetics Based on the Covalent H-Bond Replacement and Amide Surrogate
by Junyang Liu, Shoubin Tang, Jia-Lei Yan and Tao Ye
Molecules 2023, 28(2), 780; https://doi.org/10.3390/molecules28020780 - 12 Jan 2023
Viewed by 1420
Abstract
A novel hydrogen bond surrogate-based (HBS) α-helix mimetic was designed by the combination of covalent H-bond replacement and the use of an ether linkage to substitute an amide bond within a short peptide sequence. The new helix template could be placed in position [...] Read more.
A novel hydrogen bond surrogate-based (HBS) α-helix mimetic was designed by the combination of covalent H-bond replacement and the use of an ether linkage to substitute an amide bond within a short peptide sequence. The new helix template could be placed in position other than the N-terminus of a short peptide, and the CD studies demonstrate that the template adopts stable conformations in aqueous buffer at exceptionally high temperatures. Full article
(This article belongs to the Special Issue Small Molecules and Peptides: New Advancing Trends in Molecular Targets and Drug Discovery)
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19 pages, 2197 KiB  
Article
Design, Synthesis and Evaluation of New Multifunctional Benzothiazoles as Photoprotective, Antioxidant and Antiproliferative Agents
by Riccardo Barbari, Chiara Tupini, Elisa Durini, Eleonora Gallerani, Francesco Nicoli, Ilaria Lampronti, Anna Baldisserotto and Stefano Manfredini
Molecules 2023, 28(1), 287; https://doi.org/10.3390/molecules28010287 - 29 Dec 2022
Cited by 5 | Viewed by 1776
Abstract
A current trend of research in the health field is toward the discovery of multifunctional compounds, capable of interacting with multiple biological targets, thus simplifying multidrug therapies and improving patient compliance. The aim of this work was to synthesize new multifunctional chemical entities [...] Read more.
A current trend of research in the health field is toward the discovery of multifunctional compounds, capable of interacting with multiple biological targets, thus simplifying multidrug therapies and improving patient compliance. The aim of this work was to synthesize new multifunctional chemical entities bearing a benzothiazole nucleus, a structure that has attracted increasing interest for the great variety of biological actions that it can perform, and already used as a scaffold in several multifunctional drugs. Compounds are reported, divided into two distinct series, synthetized and tested in vitro for the antioxidant, and include UV-filtering and antitumor activities. DPPH and FRAP tests were chosen to outline an antioxidant activity profile against different radical species. The UV-filtering activity was investigated, pre- and post-irradiation, through evaluation of a O/W sunscreen standard formulation containing 3% of the synthetic compounds. The antitumor activity was investigated both on human melanoma cells (Colo-38) and on immortalized human keratinocytes as a control (HaCat). A good antiproliferative profile in terms of IC50 was chosen as a mandatory condition to further investigate apoptosis induction as a possible cytotoxicity mechanism through the Annexin V test. Compound BZTcin4 was endowed with excellent activity and a selectivity profile towards Colo-38, supported by a good antioxidant capacity and an excellent broad-spectrum photoprotective profile. Full article
(This article belongs to the Special Issue Small Molecules and Peptides: New Advancing Trends in Molecular Targets and Drug Discovery)
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16 pages, 6666 KiB  
Article
Discovery of 2′,6-Bis(4-hydroxybenzyl)-2-acetylcyclohexanone, a Novel FtsZ Inhibitor
by Hsuan-Yu J. Lin, Rachana Rao Battaje, Jinlong Tan, Munikumar Doddareddy, Hemendra Pal Singh Dhaked, Shalini Srivastava, Bryson A. Hawkins, Laith Mohammad Hilal Al-Shdifat, David E. Hibbs, Dulal Panda and Paul W. Groundwater
Molecules 2022, 27(20), 6993; https://doi.org/10.3390/molecules27206993 - 18 Oct 2022
Cited by 3 | Viewed by 1669
Abstract
Multi-drug resistance is increasing in the pathogenic bacterium S. pneumoniae, which is mainly responsible for meningitis and community-acquired pneumonia (CAP), highlighting the need for new anti-pneumococcal agents. We have identified a potential anti-pneumococcal agent, enol 3, which acts by hindering the [...] Read more.
Multi-drug resistance is increasing in the pathogenic bacterium S. pneumoniae, which is mainly responsible for meningitis and community-acquired pneumonia (CAP), highlighting the need for new anti-pneumococcal agents. We have identified a potential anti-pneumococcal agent, enol 3, which acts by hindering the cell division process by perturbing Z-ring dynamics inside the cell. Enol 3 was also shown to inhibit FtsZ polymerization and induce its aggregation in vitro but does not affect the activity of tubulin and alkaline phosphatase. Docking studies show that 3 binds near the T7 loop, which is the catalytic site of FtsZ. Similar effects on Z-ring and FtsZ assembly were observed in B. subtilis, indicating that 3 could be a broad-spectrum anti-bacterial agent useful in targeting Gram-positive bacteria. In conclusion, compound 3 shows strong anti-pneumococcal activity, prompting further pre-clinical studies to explore its potential. Full article
(This article belongs to the Special Issue Small Molecules and Peptides: New Advancing Trends in Molecular Targets and Drug Discovery)
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