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Emerging Drug Discovery Approaches against Neglected Diseases

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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 (31 July 2020) | Viewed by 10165

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Special Issue Editor

Dr. Nuno Vale

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Guest Editor

Laboratory of Pharmacology, Department of Drug Sciences, Faculty of Pharmacy, University of Porto, 4050-313 Porto, Portugal
Interests: drug repurposing; drug metabolism; drug delivery; peptides; prodrugs; ADME in pharmacology; pharmacokinetic
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Scientists are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules, which reports on the design, synthesis, and evaluation of potentially-active compounds in the different subjects of medicinal chemistry and pharmacology. In addition, old or new drugs can also be evaluated for this Special Issue entitled “Emerging Drug Discovery Approaches against Neglected Diseases”.

A variety of players collaborate to raise awareness of the need to research and develop drugs for those neglected diseases that fall outside the scope of market-driven research and development. In this Special Issue, focus is on the development of drugs for the most neglected diseases, such as human African trypanosomiasis (HAT, or sleeping sickness), leishmaniasis, Chagas disease, pediatric HIV, filarial diseases, mycetoma, hepatitis C, and even malaria.

Prof. Nuno Vale
Guest Editor

* Nuno Vale is Professor at the Faculty of Pharmacy on the University of Porto, Portugal. He is involved in the design, synthesis, and identification of organic molecules endowed with pharmacological activity, such as in malaria, tuberculosis, human African trypanosomiasis, and leishmaniasis.

In addition, his research interest lies at the intersection between Biomedical Sciences and Pharmacology, namely on the development of new conjugates with peptides and nanoparticles for drug delivery in cancer and central nervous system. His main research focus is also on the pharmacokinetic and drug metabolism of approved drugs for drug repurposing, and in PBPK modeling and drug–drug Interactions. His other expertise is related to ADME (adsorption, distribution, metabolism, and excretion) studies in silico, in vitro, and in vivo. In many cases, to improve the bioavailability of the most active compounds, he has prepared and optimized different pharmaceutical formulations, including nanoparticles. He collaborates with many groups of medicine, pharmacy, and biological chemistry in Portugal, Europe, and the USA.

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

New drug candidates
Drug combinations
Drug repurposing
Drug metabolism
Peptides as new drugs
New formulations
Neglected diseases

Related Special Issue

Emerging Drug Discovery Approaches against Infectious Diseases in Molecules (27 articles)

Published Papers (3 papers)

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Research

22 pages, 1772 KiB

Open AccessArticle

Larvicidal Activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against Malaria Vector Anopheles arabiensis, In Silico ADMET Prediction and Molecular Target Investigation

by Katharigatta N. Venugopala, Pushpalatha Ramachandra, Christophe Tratrat, Raquel M. Gleiser, Subhrajyoti Bhandary, Deepak Chopra, Mohamed A. Morsy, Bandar E. Aldhubiab, Mahesh Attimarad, Anroop B. Nair, Nagaraja Sreeharsha, Rashmi Venugopala, Pran Kishore Deb, Sandeep Chandrashekharappa, Hany Ezzat Khalil, Osama I. Alwassil, Sara Nidal Abed, Yazan A. Bataineh, Ramachandra Palenge, Michelyne Haroun, Shinu Pottathil, Meravanige B. Girish, Sabah H. Akrawi and Viresh Mohanlall Show full author list Hide full author list

Molecules 2020, 25(6), 1316; https://doi.org/10.3390/molecules25061316 - 13 Mar 2020

Cited by 17 | Viewed by 3493

Abstract

Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria. Full article

(This article belongs to the Special Issue Emerging Drug Discovery Approaches against Neglected Diseases)

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Graphical abstract

18 pages, 639 KiB

Open AccessArticle

Synthesis and Biological Evaluation of Novel Aminochalcones as Potential Anticancer and Antimicrobial Agents

by Joanna Kozłowska, Bartłomiej Potaniec, Dagmara Baczyńska, Barbara Żarowska and Mirosław Anioł

Molecules 2019, 24(22), 4129; https://doi.org/10.3390/molecules24224129 - 15 Nov 2019

Cited by 19 | Viewed by 3481

Abstract

A series of 18 aminochalcone derivatives were obtained in yields of 21.5–88.6% by applying the classical Claisen-Schmidt reaction. Compounds 4–9, 14 and 16–18 with 4-ethyl, 4-carboxy-, 4-benzyloxy- and 4-benzyloxy-3-methoxy groups were novel, not previously described in the scientific literature. To determine the biological properties of the synthesized compounds, anticancer and antimicrobial activity assays were performed. Antiproliferative potential was evaluated on four different human colon cancer cell lines—HT-29, LS180, LoVo and LoVo/DX —using the SRB assay and compared with green monkey kidney fibroblasts COS7. Anticancer activity was described as the IC₅₀ value. The best results were observed for 2′-aminochalcone (1), 3′-aminochalcone (2) and 4′-aminochalcone (3) (IC₅₀ = 1.43–1.98 µg·mL⁻¹) against the HT-29 cell line and for amino-nitrochalcones 10–12 (IC₅₀ = 2.77–3.42 µg·mL⁻¹) against the LoVo and LoVo/DX cell lines. Moreover, the antimicrobial activity of all derivatives was evaluated on two strains of bacteria: Escherichia coli ATCC10536 and Staphylococcus aureus DSM799, the yeast strain Candida albicans DSM1386 and three strains of fungi: Alternaria alternata CBS1526, Fusarium linii KB-F1 and Aspergillus niger DSM1957. In the case of E. coli ATCC10536 almost all derivatives hindered the bacterial growth (∆OD = 0). Furthermore, the best results were observed in the presence of 4′-aminochalcone (3), that completely limited the growth of all tested strains at the concentration range of 0.25–0.5 mg·mL⁻¹. The strongest bacteriostatic activity was exhibited by novel 3′-amino-4-benzyloxychalcone (14), that prevented the growth of E. coli ATCC10536 with MIC = 0.0625 mg·mL⁻¹. Full article

(This article belongs to the Special Issue Emerging Drug Discovery Approaches against Neglected Diseases)

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Scheme 1

12 pages, 721 KiB

Open AccessArticle

Inhibition of the Formation In Vitro of Putatively Carcinogenic Metabolites Derived from S. haematobium and O. viverrini by Combination of Drugs with Antioxidants

by Maria João Gouveia, Verónica Nogueira, Bruno Araújo, Fátima Gärtner and Nuno Vale

Molecules 2019, 24(21), 3842; https://doi.org/10.3390/molecules24213842 - 25 Oct 2019

Cited by 2 | Viewed by 2698

Abstract

Infections caused by Schistosoma haematobium and Opisthorchis viverrini are classified as carcinogenic. Although carcinogenesis might be a multifactorial process, it has been postulated that these helminth produce/excrete oxysterols and estrogen-like metabolites that might act as initiators of their infection-associated carcinogenesis. Current treatment and control of these infections rely on a single drug, praziquantel, that mainly targets the parasites and not the pathologies related to the infection including cancer. Thus, there is a need to search for novel therapeutic alternatives that might include combinations of drugs and drug repurposing. Based on these concepts, we propose a novel therapeutic strategy that combines drugs with molecule antioxidants. We evaluate the efficacy of a novel therapeutic strategy to prevent the formation of putative carcinogenic metabolites precursors and DNA adducts. Firstly, we used a methodology previously established to synthesize metabolites precursors and DNA adducts in the presence of CYP450. Then, we evaluated the inhibition of their formation induced by drugs and antioxidants alone or in combination. Drugs and resveratrol alone did not show a significant inhibitory effect while N-acetylcysteine inhibited the formation of most metabolite precursors and DNA adducts. Moreover, the combinations of classical drugs with antioxidants were more effective rather than compounds alone. This strategy might be a valuable tool to prevent the initiation of helminth infection-associated carcinogenesis. Full article

(This article belongs to the Special Issue Emerging Drug Discovery Approaches against Neglected Diseases)

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