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Chalcogens in Medicinal Chemistry
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Chalcogens 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 August 2023) | Viewed by 17756

Special Issue Editor

Prof. Dr. Arun Sharma

E-Mail Website
Guest Editor
Department of Pharmacology, Penn State Cancer Institute, CH72, Penn State College of Medicine, 500 University Drive, Hershey, PA 17033, USA
Interests: anticancer; drug discovery; small molecules; medicinal chemistry; selenium
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Selenium is an essential trace element, and its deficiency has been linked to several health issues, including the development of several human cancers, loss of immunocompetence, depression and other negative mood states, decreased male and female fertility, the occurrence of certain viral infections, and the exacerbation of hypothyroidism, asthma, and rheumatoid arthritis. Low-dose selenium supplementation has been shown to be beneficial in protecting against many of these maladies. For example, many epidemiological studies provide an inverse relationship between selenium intake and cancer mortality. Additionally, the promise of selenium compounds as cancer chemopreventive and therapeutic agents has been well demonstrated in several preclinical in vitro and animal studies. Likewise, the therapeutic potential of selenium compounds has been reported for several other diseases. Therefore, rationally designed selenium based compounds clearly hold promise to develop future therapies for various diseases. These observations have generated great interest in the development of novel inorganic and organo-selenium compounds, the discovery of innovative synthetic strategies for their preparation, and the characterization of their biological activities. Medicinal chemistry involving the synthesis of new molecules and structure–activity relationship (SAR) studies to access their biological implications are the first and most important steps in this process. Thus, the design and development of new selenium compounds is an emerging field that could lead to the discovery of new drug-like molecules worthy of clinical development in the near future. This Special Issue of Molecules entitled “Selenium in Medicinal Chemistry” is mainly focused on the following research aspects of selenium compounds: (i) chemical synthesis and characterization, (ii) naturally occurring selenium compounds, (iii) in silico studies, (iv) structure–activity relationship studies, (v) rational drug design, (vi) in vitro and in vivo biological screening, (vii) chemical biology and biological chemistry, and (viii) other topics related to selenium.

Prof. Dr. Arun Sharma
Guest Editor

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Keywords

  • selenium 
  • synthesis 
  • drug design 
  • structure–activity relationship 
  • pharmacophore 
  • computer study 
  • analysis 
  • natural compounds 
  • physicochemical properties 
  • ADMET 
  • biological screening 
  • in vitro 
  • in vivo 
  • chemical biology 
  • biological chemistry 
  • chemoprevention

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Published Papers (5 papers)

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Research

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15 pages, 1355 KiB  
Article
Exploring Novel Drug Combinations: The Therapeutic Potential of Selanyl Derivatives for Leishmania Treatment
by Andreina Henriquez-Figuereo, Esther Moreno, Carmen Sanmartin and Daniel Plano
Molecules 2023, 28(15), 5845; https://doi.org/10.3390/molecules28155845 - 3 Aug 2023
Cited by 3 | Viewed by 1329
Abstract
This work describes the design, synthesis, and biological activities of new selenoester derivatives and its homologs thioesters. Thirty-two compounds were developed following an economical synthetic route, achieving small molecules, with structural characteristics similar to those present in antileishmanial drugs such as miltefosine (MIL) [...] Read more.
This work describes the design, synthesis, and biological activities of new selenoester derivatives and its homologs thioesters. Thirty-two compounds were developed following an economical synthetic route, achieving small molecules, with structural characteristics similar to those present in antileishmanial drugs such as miltefosine (MIL) and paromomycin (PMN). These compounds were tested in vitro against strains of Leishmania major (L. major) and Leishmania infantum (L. infantum). The L. infantum strain (causative agent of visceral leishmaniasis) exhibited the highest sensitivity. Thus, four selanylacetic acid derivatives (A4, A5, A6 and A8) presented IC50 values below 40 µM in this strain. These derivatives also demonstrated low toxicity and high selectivity in PMA-differentiated THP-1 macrophages. The A4–A6 and A8 derivatives were evaluated in order to determine their pharmacological behavior, using drug combination studies with the reference drugs amphotericin B (AMB), MIL and PMN. Compounds A6 and A8 presented a potent synergistic interaction with MIL, which is the only oral drug available for the treatment of visceral leishmaniasis. Therefore, compounds A6 and A8 present significant potential as therapeutic candidates for the treatment of leishmaniasis based on their remarkable leishmanicidal characteristics and pharmacological synergism. Full article
(This article belongs to the Special Issue Chalcogens in Medicinal Chemistry)
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12 pages, 1873 KiB  
Article
Selenylated Imidazo[1,2-a]pyridine Induces Cell Senescence and Oxidative Stress in Chronic Myeloid Leukemia Cells
by Gabriella Teles Burkner, Dhébora Albuquerque Dias, Kamylla Fernanda Souza de Souza, Anna Júlia Papa de Araújo, Denise Caroline Luiz Soares Basilio, Fernanda Tondello Jacobsen, Ana Carolina Rabello de Moraes, Saulo Euclides Silva-Filho, Marcos Filipe de Oliveira Cavalcante, Cassio Augusto de Oliveira Moraes, Sumbal Saba, Maria Lígia Rodrigues Macedo, Edgar Julian Paredes-Gamero, Jamal Rafique and Eduardo Benedetti Parisotto
Molecules 2023, 28(2), 893; https://doi.org/10.3390/molecules28020893 - 16 Jan 2023
Cited by 9 | Viewed by 2399
Abstract
Imidazo[1,2-a]pyridines (IPs) have been studied regarding drug development. The objective of this work was to evaluate the antileukemic capacity of IP derivatives by screening their ability as a pro-oxidant. IP derivatives were synthesized and oral bioavailability and toxicity were analyzed in [...] Read more.
Imidazo[1,2-a]pyridines (IPs) have been studied regarding drug development. The objective of this work was to evaluate the antileukemic capacity of IP derivatives by screening their ability as a pro-oxidant. IP derivatives were synthesized and oral bioavailability and toxicity were analyzed in silico. Redox screening was performed on human Kasumi, KG-1, K562, and Jurkat leukemia cells. The IP derivative and the most responsive leukemic cell were selected for cytotoxicity, cell proliferation, cell senescence, and oxidative stress assays. The predictive toxicity analysis showed a possible effect on the reproductive system, but without mutagenic, carcinogenic, or irritability effects. MRK-107 against K562 cells was the compound that showed the best redox profile. MRK-107 did not induce cell death in K562 and monocyte cells. However, this compound was able to decrease cell proliferation and increase cell senescence after 48 and 72 h. Furthermore, MRK-107 induced oxidative stress in K562 cells after 72 h, increasing lipid peroxidation and decreasing reduced glutathione (GSH) contents. This study demonstrated that MRK-107-induced senescence with the involvement of oxidative stress is a possible mechanism of action, addressing this compound as a potential antitumor drug against chronic myeloid leukemia. Full article
(This article belongs to the Special Issue Chalcogens in Medicinal Chemistry)
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18 pages, 1705 KiB  
Article
Unveiling a New Selenocyanate as a Multitarget Candidate with Anticancer, Antileishmanial and Antibacterial Potential
by Sandra Ramos-Inza, Andreina Henriquez-Figuereo, Esther Moreno, Melibea Berzosa, Ignacio Encío, Daniel Plano and Carmen Sanmartín
Molecules 2022, 27(21), 7477; https://doi.org/10.3390/molecules27217477 - 2 Nov 2022
Cited by 8 | Viewed by 1862
Abstract
Currently, cancer, leishmaniasis and bacterial infections represent a serious public health burden worldwide. Six cinnamyl and benzodioxyl derivatives incorporating selenium (Se) as selenocyanate, diselenide, or selenide were designed and synthesized through a nucleophilic substitution and/or a reduction using hydrides. Ferrocene was also incorporated [...] Read more.
Currently, cancer, leishmaniasis and bacterial infections represent a serious public health burden worldwide. Six cinnamyl and benzodioxyl derivatives incorporating selenium (Se) as selenocyanate, diselenide, or selenide were designed and synthesized through a nucleophilic substitution and/or a reduction using hydrides. Ferrocene was also incorporated by a Friedel–Crafts acylation. All the compounds were screened in vitro for their antiproliferative, antileishmanial, and antibacterial properties. Their capacity to scavenge free radicals was also assessed as a first approach to test their antioxidant activity. Benzodioxyl derivatives 2a–b showed cytotoxicity against colon (HT-29) and lung (H1299) cancer cell lines, with IC50 values below 12 µM, and were also fairly selective when tested in nonmalignant cells. Selenocyanate compounds 1–2a displayed potent antileishmanial activity in L. major and L. infantum, with IC50 values below 5 µM. They also exhibited antibacterial activity in six bacterial strains, notably in S. epidermidis with MIC and MBC values of 12.5 µg/mL. Ferrocene-containing selenide 2c was also identified as a potent antileishmanial agent with radical scavenging activity. Remarkably, derivative 2a with a selenocyanate moiety was found to act as a multitarget compound with antiproliferative, leishmanicidal, and antibacterial activities. Thus, the current work showed that 2a could be an appealing scaffold to design potential therapeutic drugs for multiple pathologies. Full article
(This article belongs to the Special Issue Chalcogens in Medicinal Chemistry)
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Review

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25 pages, 3467 KiB  
Review
Ebselen and Analogues: Pharmacological Properties and Synthetic Strategies for Their Preparation
by Claudio Santi, Cecilia Scimmi and Luca Sancineto
Molecules 2021, 26(14), 4230; https://doi.org/10.3390/molecules26144230 - 12 Jul 2021
Cited by 79 | Viewed by 7592
Abstract
Ebselen is the leader of selenorganic compounds, and starting from its identification as mimetic of the key antioxidant enzyme glutathione peroxidase, several papers have appeared in literature claiming its biological activities. It was the subject of several clinical trials and it is currently [...] Read more.
Ebselen is the leader of selenorganic compounds, and starting from its identification as mimetic of the key antioxidant enzyme glutathione peroxidase, several papers have appeared in literature claiming its biological activities. It was the subject of several clinical trials and it is currently in clinical evaluation for the treatment of COVID-19 patients. Given our interest in the synthesis and pharmacological evaluation of selenorganic derivatives with this review, we aimed to collect all the papers focused on the biological evaluation of ebselen and its close analogues, covering the timeline between 2016 and most of 2021. Our analysis evidences that, even if it lacks specificity when tested in vitro, being able to bind to every reactive cysteine, it proved to be always well tolerated in vivo, exerting no sign of toxicity whatever the administered doses. Besides, looking at the literature, we realized that no review article dealing with the synthetic approaches for the construction of the benzo[d][1,2]-selenazol-3(2H)-one scaffold is available; thus, a section of the present review article is completely devoted to this specific topic. Full article
(This article belongs to the Special Issue Chalcogens in Medicinal Chemistry)
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11 pages, 1233 KiB  
Review
The Function of Selenium in Central Nervous System: Lessons from MsrB1 Knockout Mouse Models
by Tengrui Shi, Jianxi Song, Guanying You, Yujie Yang, Qiong Liu and Nan Li
Molecules 2021, 26(5), 1372; https://doi.org/10.3390/molecules26051372 - 4 Mar 2021
Cited by 6 | Viewed by 3194
Abstract
MsrB1 used to be named selenoprotein R, for it was first identified as a selenocysteine containing protein by searching for the selenocysteine insert sequence (SECIS) in the human genome. Later, it was found that MsrB1 is homologous to PilB in Neisseria gonorrhoeae, [...] Read more.
MsrB1 used to be named selenoprotein R, for it was first identified as a selenocysteine containing protein by searching for the selenocysteine insert sequence (SECIS) in the human genome. Later, it was found that MsrB1 is homologous to PilB in Neisseria gonorrhoeae, which is a methionine sulfoxide reductase (Msr), specifically reducing L-methionine sulfoxide (L-Met-O) in proteins. In humans and mice, four members constitute the Msr family, which are MsrA, MsrB1, MsrB2, and MsrB3. MsrA can reduce free or protein-containing L-Met-O (S), whereas MsrBs can only function on the L-Met-O (R) epimer in proteins. Though there are isomerases existent that could transfer L-Met-O (S) to L-Met-O (R) and vice-versa, the loss of Msr individually results in different phenotypes in mice models. These observations indicate that the function of one Msr cannot be totally complemented by another. Among the mammalian Msrs, MsrB1 is the only selenocysteine-containing protein, and we recently found that loss of MsrB1 perturbs the synaptic plasticity in mice, along with the astrogliosis in their brains. In this review, we summarized the effects resulting from Msr deficiency and the bioactivity of selenium in the central nervous system, especially those that we learned from the MsrB1 knockout mouse model. We hope it will be helpful in better understanding how the trace element selenium participates in the reduction of L-Met-O and becomes involved in neurobiology. Full article
(This article belongs to the Special Issue Chalcogens in Medicinal Chemistry)
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