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In Honor of Prof. Dr. Fernanda Borges’s Contribution

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

Deadline for manuscript submissions: closed (30 September 2022) | Viewed by 4630

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Special Issue Editors

Dr. Jorge Garrido

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Guest Editor

CIQUP, Department of Chemical Engineering, School of Engineering (ISEP), Polytechnic of Porto, 4200-072 Porto, Portugal
Interests: analytical methods; electroanalysis; nanotechnology; bioactive compounds
Special Issues, Collections and Topics in MDPI journals

Dr. Alexandra Gaspar

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Guest Editor

Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Porto, Portugal
Interests: medicinal chemistry; drug discovery; new chemical entities; analytical methods; in vitro screening assays
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. E. Manuela Garrido

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Guest Editor

Department of Chemical Engineering, School of Engineering (ISEP), Polytechnic of Porto, Porto, Portugal
Interests: analytical methods; electroanalytical methods; nanotechnology; cyclodextrins; biocides

Special Issue Information

Dear Colleagues,

Prof. Fernanda Borges, Professor at the Faculty of Sciences of the University of Porto and Coordinator of the Medicinal Chemistry Group in the Chemistry Research Centre at the University of Porto, is one of the most recognized worldwide experts in the area of medicinal chemistry. Prof. Fernanda Borges has been a highly productive scientist throughout her career, with over 300 publications including research papers, reviews, book chapters, and patents, and she is listed in the Top 2% of scientists in the 2021 world ranking. As close friends and colleagues who have been in nearly daily contact with her over the last 20 years, seeing all her remarkable scientific contributions, we felt compelled to recognize these achievements by publishing a Special Issue of this journal dedicated to her.

Prof. Fernanda Borges’ scientific work is mainly related to the rational discovery and development of new chemical entities (NCEs) to feed the pipeline of diseases with unmet needs for therapeutic solutions. Her research focuses on discovering NCEs with first-rate drug-like and ADMET properties and ultimately proof-of-concept based on in vivo disease models.

Over recent years, Prof. Fernanda Borges’ research group has been deeply engaged in tackling emergent health issues. The design and development of NCEs for multifactorial diseases like neurodegenerative, liver, and infectious disorders are currently the focus of her research group. At the same time, the complementary application of nanotechnology and nanomedicine together with support from the area of chemo- and pharmainformatics helps the team to achieve their overall goals.

This Special Issue covers the following topics:

Drug Discovery: Synthesis of concise and diversity-oriented libraries; lead discovery and lead optimization; and structure–activity (SAR), structure–property–activity (SPAR), and structure–property–toxicity relationships (SPTR).
Drug delivery: Nanotechnology and nanomedicine systems including the discovery and development of prodrugs.
In vitro and in vivo evaluation of biological activity along with the evaluation of ADMET properties.

Dr. Jorge Garrido
Dr. Alexandra Gaspar
Prof. Dr. E. Manuela Garrido
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

drug discovery
multitarget drugs
neurodegeneration and neuroinflammation
infection
chemo- and pharmaInformatics
in vitro and in vivo biological assays
pharmacokinetics
ADMET properties

Published Papers (2 papers)

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Research

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17 pages, 7226 KiB

Open AccessArticle

Targeting SARS-CoV-2 nsp13 Helicase and Assessment of Druggability Pockets: Identification of Two Potent Inhibitors by a Multi-Site In Silico Drug Repurposing Approach

by Isabella Romeo, Francesca Alessandra Ambrosio, Giosuè Costa, Angela Corona, Mohammad Alkhatib, Romina Salpini, Saverio Lemme, Davide Vergni, Valentina Svicher, Maria Mercedes Santoro, Enzo Tramontano, Francesca Ceccherini-Silberstein, Anna Artese and Stefano Alcaro

Molecules 2022, 27(21), 7522; https://doi.org/10.3390/molecules27217522 - 03 Nov 2022

Cited by 6 | Viewed by 2257

Abstract

The SARS-CoV-2 non-structural protein 13 (nsp13) helicase is an essential enzyme for viral replication and has been identified as an attractive target for the development of new antiviral drugs. In detail, the helicase catalyzes the unwinding of double-stranded DNA or RNA in a 5′ to 3′ direction and acts in concert with the replication–transcription complex (nsp7/nsp8/nsp12). In this work, bioinformatics and computational tools allowed us to perform a detailed conservation analysis of the SARS-CoV-2 helicase genome and to further predict the druggable enzyme’s binding pockets. Thus, a structure-based virtual screening was used to identify valuable compounds that are capable of recognizing multiple nsp13 pockets. Starting from a database of around 4000 drugs already approved by the Food and Drug Administration (FDA), we chose 14 shared compounds capable of recognizing three out of four sites. Finally, by means of visual inspection analysis and based on their commercial availability, five promising compounds were submitted to in vitro assays. Among them, PF-03715455 was able to block both the unwinding and NTPase activities of nsp13 in a micromolar range. Full article

(This article belongs to the Special Issue In Honor of Prof. Dr. Fernanda Borges’s Contribution)

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Review

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45 pages, 4776 KiB

Open AccessReview

Bispyrrolidinoindoline Epi(poly)thiodioxopiperazines (BPI-ETPs) and Simplified Mimetics: Structural Characterization, Bioactivities, and Total Synthesis

by Claudio Martínez, Patricia García-Domínguez, Rosana Álvarez and Angel R. de Lera

Molecules 2022, 27(21), 7585; https://doi.org/10.3390/molecules27217585 - 04 Nov 2022

Cited by 1 | Viewed by 1772

Abstract

Within the 2,5-dioxopiperazine-containing natural products generated by “head-to-tail” cyclization of peptides, those derived from tryptophan allow further structural diversification due to the rich chemical reactivity of the indole heterocycle, which can generate tetracyclic fragments of hexahydropyrrolo[2,3-b]indole or pyrrolidinoindoline skeleton fused to the 2,5-dioxopiperazine. Even more complex are the dimeric bispyrrolidinoindoline epi(poly)thiodioxopiperazines (BPI-ETPs), since they feature transannular (poly)sulfide bridges connecting C3 and C6 of their 2,5-dioxopiperazine rings. Homo- and heterodimers composed of diastereomeric epi(poly)thiodioxopiperazines increase the complexity of the family. Furthermore, putative biogenetically generated downstream metabolites with C11 and C11’-hydroxylated cores, as well as deoxygenated and/or oxidized side chain counterparts, have also been described. The isolation of these complex polycyclic tryptophan-derived alkaloids from the classical sources, their structural characterization, the description of the relevant biological activities and putative biogenetic routes, and the synthetic efforts to generate and confirm their structures and also to prepare and further evaluate structurally simple analogs will be reported. Full article

(This article belongs to the Special Issue In Honor of Prof. Dr. Fernanda Borges’s Contribution)

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