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Targeting Innovation in Medicinal Chemistry
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Targeting Innovation in Medicinal Chemistry

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

Deadline for manuscript submissions: closed (31 July 2022) | Viewed by 12367

Special Issue Editors

Prof. Dr. Jussara Amato

E-Mail Website
Guest Editor
Department of Pharmacy, University of Naples Federico II, Via D. Montesano 49, 80131 Naples, Italy
Interests: chemistry of nucleic acids; nucleic acids therapeutics; nucleic acid-targeting drugs
Special Issues, Collections and Topics in MDPI journals
Dr. Mariateresa Giustiniano

E-Mail Website
Guest Editor
Dipartimento di Farmacia, Università degli Studi di Napoli Federico II, Via D. Montesano 49, 80131 Naples, Italy
Interests: medicinal chemistry; anticancer research; development of green synthetic methodologies
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Medicinal chemistry research has been experiencing a golden age in terms of innovative approaches to both target identification and validation, key steps in the finding of new chemical entities (NCEs). Undoubtedly, the advancement of fundamental knowledge has been greatly accelerated by the development of new theoretical and experimental methods along with technological progresses, which have enabled the consolidation of valuable computational routines such as virtual screening, as well as eco-sustainable options to access drugs in scalable and safe ways such as flow-chemistry. Accordingly, this Special Issue, dedicated to Prof. Ettore Novellino on the occasion of his retirement, will address innovation in any field of interest for medicinal chemists, including but not limited to anticancer, antiviral, and antimicrobial agents, as well as therapeutics for neurodegenerative diseases and inflammation. Targets like proteins and canonical and noncanonical nucleic acid structures will be relevant to the scope of the Issue. More specifically, original research articles focused on the design, synthesis, and biological evaluation of small molecules, peptides, and oligomers, as well as the investigation of bioactive molecules able to complement pharmacological therapy, such as nutraceuticals, are welcome. Likewise, review articles highlighting state-of-the-art in the field will be appreciated.

Prof. Dr. Jussara Amato
Dr. Mariateresa Giustiniano
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. 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

  • Medicinal chemistry
  • Privileged structures
  • Drug repurposing/repositioning
  • Target identification and validation
  • Computational chemistry
  • Flow chemistry
  • Anticancer research
  • Apoptotic pathways
  • Epigenetic targets
  • Antiviral agents
  • Antimicrobial agents
  • Neurodegenerative diseases
  • Inflammation
  • Noncanonical DNA/RNA secondary structures
  • Small molecules
  • Peptides
  • Oligomers
  • PNA (peptide nucleic acids)
  • Nutraceuticals

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Published Papers (4 papers)

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Research

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18 pages, 3337 KiB  
Article
Enriching the Arsenal of Pharmacological Tools against MICAL2
by Ivana Barravecchia, Elisabetta Barresi, Camilla Russo, Francesca Scebba, Chiara De Cesari, Valerio Mignucci, Davide De Luca, Silvia Salerno, Valeria La Pietra, Mariateresa Giustiniano, Sveva Pelliccia, Diego Brancaccio, Greta Donati, Federico Da Settimo, Sabrina Taliani, Debora Angeloni and Luciana Marinelli
Molecules 2021, 26(24), 7519; https://doi.org/10.3390/molecules26247519 - 11 Dec 2021
Cited by 2 | Viewed by 3199
Abstract
Molecule interacting with CasL 2 (MICAL2), a cytoskeleton dynamics regulator, are strongly expressed in several human cancer types, especially at the invasive front, in metastasizing cancer cells and in the neo-angiogenic vasculature. Although a plethora of data exist and stress a growing relevance [...] Read more.
Molecule interacting with CasL 2 (MICAL2), a cytoskeleton dynamics regulator, are strongly expressed in several human cancer types, especially at the invasive front, in metastasizing cancer cells and in the neo-angiogenic vasculature. Although a plethora of data exist and stress a growing relevance of MICAL2 to human cancer, it is worth noting that only one small-molecule inhibitor, named CCG-1423 (1), is known to date. Herein, with the aim to develop novel MICAL2 inhibitors, starting from CCG-1423 (1), a small library of new compounds was synthetized and biologically evaluated on human dermal microvascular endothelial cells (HMEC-1) and on renal cell adenocarcinoma (786-O) cells. Among the novel compounds, 10 and 7 gave interesting results in terms of reduction in cell proliferation and/or motility, whereas no effects were observed in MICAL2-knocked down cells. Aside from the interesting biological activities, this work provides the first structure–activity relationships (SARs) of CCG-1423 (1), thus providing precious information for the discovery of new MICAL2 inhibitors. Full article
(This article belongs to the Special Issue Targeting Innovation in Medicinal Chemistry)
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15 pages, 2363 KiB  
Article
Synthesis and Biological Evaluation of New Bis-Indolinone Derivatives Endowed with Cytotoxic Activity
by Rita Morigi, Elena Catanzaro, Alessandra Locatelli, Cinzia Calcabrini, Valentina Pellicioni, Alberto Leoni and Carmela Fimognari
Molecules 2021, 26(20), 6277; https://doi.org/10.3390/molecules26206277 - 16 Oct 2021
Cited by 1 | Viewed by 2125
Abstract
A series of new Knoevenagel adducts, bearing two indolinone systems, has been synthesized and evaluated on 60 human cancer cell lines according to protocols available at the National Cancer Institute (Bethesda, MD, USA). Some derivatives proved to be potent antiproliferative agents, showing GI [...] Read more.
A series of new Knoevenagel adducts, bearing two indolinone systems, has been synthesized and evaluated on 60 human cancer cell lines according to protocols available at the National Cancer Institute (Bethesda, MD, USA). Some derivatives proved to be potent antiproliferative agents, showing GI50 values in the submicromolar range. Compound 5b emerged as the most active and was further studied in Jurkat cells in order to determine the effects on cell-cycle phases and the kind of cell death induced. Finally, oxidative stress and DNA damage induced by compound 5b were also analyzed. Full article
(This article belongs to the Special Issue Targeting Innovation in Medicinal Chemistry)
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17 pages, 2544 KiB  
Article
First-in-Class Isonipecotamide-Based Thrombin and Cholinesterase Dual Inhibitors with Potential for Alzheimer Disease
by Rosa Purgatorio, Nicola Gambacorta, Modesto de Candia, Marco Catto, Mariagrazia Rullo, Leonardo Pisani, Orazio Nicolotti and Cosimo D. Altomare
Molecules 2021, 26(17), 5208; https://doi.org/10.3390/molecules26175208 - 27 Aug 2021
Cited by 12 | Viewed by 2075
Abstract
Recently, the direct thrombin (thr) inhibitor dabigatran has proven to be beneficial in animal models of Alzheimer’s disease (AD). Aiming at discovering novel multimodal agents addressing thr and AD-related targets, a selection of previously and newly synthesized potent thr and factor Xa (fXa) [...] Read more.
Recently, the direct thrombin (thr) inhibitor dabigatran has proven to be beneficial in animal models of Alzheimer’s disease (AD). Aiming at discovering novel multimodal agents addressing thr and AD-related targets, a selection of previously and newly synthesized potent thr and factor Xa (fXa) inhibitors were virtually screened by the Multi-fingerprint Similarity Searching aLgorithm (MuSSeL) web server. The N-phenyl-1-(pyridin-4-yl)piperidine-4-carboxamide derivative 1, which has already been experimentally shown to inhibit thr with a Ki value of 6 nM, has been flagged by a new, upcoming release of MuSSeL as a binder of cholinesterase (ChE) isoforms (acetyl- and butyrylcholinesterase, AChE and BChE), as well as thr, fXa, and other enzymes and receptors. Interestingly, the inhibition potency of 1 was predicted by the MuSSeL platform to fall within the low-to-submicromolar range and this was confirmed by experimental Ki values, which were found equal to 0.058 and 6.95 μM for eeAChE and eqBChE, respectively. Thirty analogs of 1 were then assayed as inhibitors of thr, fXa, AChE, and BChE to increase our knowledge of their structure-activity relationships, while the molecular determinants responsible for the multiple activities towards the target enzymes were rationally investigated by molecular cross-docking screening. Full article
(This article belongs to the Special Issue Targeting Innovation in Medicinal Chemistry)
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Review

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26 pages, 2910 KiB  
Review
Emerging Therapeutic Agents for Colorectal Cancer
by Marianna Nalli, Michela Puxeddu, Giuseppe La Regina, Stefano Gianni and Romano Silvestri
Molecules 2021, 26(24), 7463; https://doi.org/10.3390/molecules26247463 - 9 Dec 2021
Cited by 18 | Viewed by 3864
Abstract
There are promising new therapeutic agents for CRC patients, including novel small-molecule inhibitors and immune checkpoint blockers. We focused on emerging CRC’s therapeutic agents that have shown the potential for progress in clinical practice. This review provides an overview of tyrosine kinase inhibitors [...] Read more.
There are promising new therapeutic agents for CRC patients, including novel small-molecule inhibitors and immune checkpoint blockers. We focused on emerging CRC’s therapeutic agents that have shown the potential for progress in clinical practice. This review provides an overview of tyrosine kinase inhibitors targeting VEGF and KIT, BRAF and MEK inhibitors, TLR9 agonist, STAT3 inhibitors, and immune checkpoint blockers (PD1/PDL-1 inhibitors), for which recent advances have been reported. These new agents have the potential to provide benefits to CRC patients with unmet medical needs. Full article
(This article belongs to the Special Issue Targeting Innovation in Medicinal Chemistry)
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