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Synthesis of Organic Ligands and Their Metal Complexes 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 (30 April 2022) | Viewed by 25704

Special Issue Editor

Prof. Dr. Irena Kostova

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Pharmacy, Medical University, 2 Dunav St., Sofia 1000, Bulgaria
Interests: bioinorganic chemistry; medicinal chemistry; coordination chemistry; theoretical chemistry; vibrational spectroscopy; drug discovery; pharmacological investigations; biologically active compounds
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The application of organic, bioinorganic, and coordination chemistry to medicine is a rapidly developing field, and novel therapeutic and diagnostic organic ligands and metal complexes are now having an impact on medical practice. Much attention has been focused on designing new coordination compounds with improved pharmacological properties and a broader range of activity. The application of new methodologies such as theoretical approaches, extensively used in drug discovery, is beneficial for the development of biologically active organic ligands and their coordination complexes as therapeutics.

The Special Issue entitled “Synthesis of Organic Ligands and Metal Complexes in Medicinal Chemistry” will focus on recent advances in developing organic and metal-based agents with an emphasis on synthesis, theoretical, analytical and physicochemical characterization, properties, and application. It will be mainly focused on recent efforts to prepare novel metal complexes and review some mechanistic insights into the pharmacological effects of these complexes which is crucial to their clinical success, as well as to the rational design of new compounds with improved potency. The scope of this issue is to review this exciting field of medicinal chemistry and to provide the reader with current design rules, methods for synthesis, characterization and drug discovery strategies. Papers may encompass any or all of the following: theoretical analyses, modelling, experimental studies on synthesis and characterization of biologically active compounds, as well as pharmacological investigations. The purpose of the Special Issue is to present up-to-date information and recent advances on various aspects of this area of research. Original research articles, short communications, and reviews in medicinal chemistry highlighting the latest developments in the field will be considered for publication.

Prof. Dr. Irena Kostova
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

  • Medicinal chemistry
  • Biologically active compounds
  • New synthetic methodologies
  • Theoretical, analytical and physicochemical characterization
  • Drug discovery
  • Pharmacological activity
  • Structure-function relationship

Published Papers (8 papers)

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Editorial

Jump to: Research, Review

3 pages, 164 KiB  
Editorial
Editorial to the Special Issue: “Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry”
by Irena Kostova
Molecules 2022, 27(11), 3644; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27113644 - 06 Jun 2022
Cited by 1 | Viewed by 1406
Abstract
The field of medicinal (organic, bioinorganic, and coordination) chemistry as well as the interdisciplinary studies related to medicine is a rapidly developing area of study [...] Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)

Research

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15 pages, 3699 KiB  
Article
Antitumor Activity and Physicochemical Properties of New Thiosemicarbazide Derivative and Its Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) Complexes
by Bartłomiej Rogalewicz, Alina Climova, Ekaterina Pivovarova, Jarosław Sukiennik, Kamila Czarnecka, Paweł Szymański, Małgorzata Szczesio, Katarzyna Gas, Maciej Sawicki, Monika Pitucha and Agnieszka Czylkowska
Molecules 2022, 27(9), 2703; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27092703 - 22 Apr 2022
Cited by 4 | Viewed by 2465
Abstract
A novel biologically active thiosemicarbazide derivative ligand L (N-[(phenylcarbamothioyl)amino]pyridine-3-carboxamide) and a series of its five metal(II) complexes, namely: [Co(L)Cl2], [Ni(L)Cl2(H2O)], [Cu(L)Cl2(H2O)], [Zn(L)Cl2] and [Cd(L)Cl2(H2O)] have [...] Read more.
A novel biologically active thiosemicarbazide derivative ligand L (N-[(phenylcarbamothioyl)amino]pyridine-3-carboxamide) and a series of its five metal(II) complexes, namely: [Co(L)Cl2], [Ni(L)Cl2(H2O)], [Cu(L)Cl2(H2O)], [Zn(L)Cl2] and [Cd(L)Cl2(H2O)] have been synthesized and thoroughly investigated. The physicochemical characterization of the newly obtained compounds has been performed using appropriate analytical techniques, such as 1H and l3C nuclear magnetic resonance (NMR), inductively coupled plasma (ICP), thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FTIR) and magnetic measurements. In order to study the pharmacokinetic profile of the compounds, ADMET analysis was performed. The in vitro studies revealed that the synthesized compounds exhibit potent biological activity against A549 human cancer cell line. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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20 pages, 5649 KiB  
Article
Synthesis, X-ray Structure, Hirshfeld, DFT and Biological Studies on a Quinazolinone-Nitrate Complex
by Eman M. Fathalla, Mezna Saleh Altowyan, Jörg H. Albering, Assem Barakat, Morsy A. M. Abu-Youssef, Saied M. Soliman and Ahmed M. A. Badr
Molecules 2022, 27(3), 1089; https://doi.org/10.3390/molecules27031089 - 06 Feb 2022
Cited by 3 | Viewed by 1946
Abstract
The reaction of 4-hydroxyquinazoline (4HQZ) with aqueous solution of nitric acid afforded the corresponding quinazolinone-nitrate (4HQZN) complex in very good yield. The crystal structure of 4HQZN was determined and its structural and supramolecular structural aspects were analyzed. 4HQZN crystallized [...] Read more.
The reaction of 4-hydroxyquinazoline (4HQZ) with aqueous solution of nitric acid afforded the corresponding quinazolinone-nitrate (4HQZN) complex in very good yield. The crystal structure of 4HQZN was determined and its structural and supramolecular structural aspects were analyzed. 4HQZN crystallized in the space group P21/c and monoclinic crystal system with one [4HQZ-H]+[NO3]− formula and Z = 4. Its supramolecular structure could be described as a 2D infinite layers in which the 4HQZN molecules are connected via N-H…O and C-H…O hydrogen bridges. Using DFT calculations, the relative stability of five suggested isomers of 4HQZN were predicted. It was found that the medium effects have strong impact not only on the isomers’ stability but also on the structure of the 4HQZN. It was found that the structure of 4HQZN in DMSO and methanol matched well with the reported X-ray structure which shed the light on the importance of the intermolecular interactions on the isomers’ stability. The structure of 4HQZN could be described as a proton transfer complex in which the nitrate anion acting as an e-donor whiles the protonated 4HQZ is an e-acceptor. In contrast, the structure of the isolated 4HQZN in gas phase and in cyclohexane could be described as a 4HQZ…HNO3 hydrogen bonded complex. Biological screening of the antioxidant, anticancer and antimicrobial activities of 4HQZ and 4HQZN was presented and compared. It was found that, 4HQZN has higher antioxidant activity (IC50 = 36.59 ± 1.23 µg/mL) than 4HQZ. Both of 4HQZ and 4HQZN showed cell growth inhibition against breast (MCF-7) and lung (A-549) carcinoma cell lines with different extents. The 4HQZ has better activity with IC50 of 178.08 ± 6.24 µg/mL and 119.84 ± 4.98 µg/mL, respectively. The corresponding values for 4HQZN are 249.87 ± 9.71 µg/mL and 237.02 ± 8.64 µg/mL, respectively. Also, the antibacterial and antifungal activities of 4HQZN are higher than 4HQZ against all studied microbes. The most promising result is for 4HQZN against A. fumigatus (MIC = 312.5 μg/mL). Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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18 pages, 13789 KiB  
Article
Synthesis, Structure and Impact of 5-Aminoorotic Acid and Its Complexes with Lanthanum(III) and Gallium(III) on the Activity of Xanthine Oxidase
by Lozan Todorov, Luciano Saso, Khedidja Benarous, Maria Traykova, Abderahmane Linani and Irena Kostova
Molecules 2021, 26(15), 4503; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26154503 - 26 Jul 2021
Cited by 8 | Viewed by 2281
Abstract
The superoxide radical ion is involved in numerous physiological processes, associated with both health and pathology. Its participation in cancer onset and progression is well documented. Lanthanum(III) and gallium(III) are cations that are known to possess anticancer properties. Their coordination complexes are being [...] Read more.
The superoxide radical ion is involved in numerous physiological processes, associated with both health and pathology. Its participation in cancer onset and progression is well documented. Lanthanum(III) and gallium(III) are cations that are known to possess anticancer properties. Their coordination complexes are being investigated by the scientific community in the search for novel oncological disease remedies. Their complexes with 5-aminoorotic acid suppress superoxide, derived enzymatically from xanthine/xanthine oxidase (X/XO). It seems that they, to differing extents, impact the enzyme, or the substrate, or both. The present study closely examines their chemical structure by way of modern methods—IR, Raman, and 1H NMR spectroscopy. Their superoxide-scavenging behavior in the presence of a non-enzymatic source (potassium superoxide) is compared to that in the presence of an enzymatic source (X/XO). Enzymatic activity of XO, defined in terms of the production of uric acid, seems to be impacted by both complexes and the pure ligand in a concentration-dependent manner. In order to better relate the compounds’ chemical characteristics to XO inhibition, they were docked in silico to XO. A molecular docking assay provided further proof that 5-aminoorotic acid and its complexes with lanthanum(III) and gallium(III) very probably suppress superoxide production via XO inhibition. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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Graphical abstract

12 pages, 2219 KiB  
Article
Theoretical and Experimental Vibrational Characterization of Biologically Active Nd(III) Complex
by Irena Kostova, Jan Mojžiš and Vasile Chiş
Molecules 2021, 26(9), 2726; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26092726 - 06 May 2021
Cited by 1 | Viewed by 1732
Abstract
The neodymium(III) complex of orotic acid (HOA) was synthesized and its structure determined by means of analytical and spectral analyses. Detailed vibrational analysis of HOA, sodium salt of HOA, and Nd(III)–OA systems based on both the calculated and experimental spectra confirmed the suggested [...] Read more.
The neodymium(III) complex of orotic acid (HOA) was synthesized and its structure determined by means of analytical and spectral analyses. Detailed vibrational analysis of HOA, sodium salt of HOA, and Nd(III)–OA systems based on both the calculated and experimental spectra confirmed the suggested metal–ligand binding mode. Significant differences in the IR and Raman spectra of the complex were observed as compared to the spectra of the ligand. The calculated vibrational wavenumbers, including IR intensities and Raman scattering activities, for the ligand and its Nd(III) complex were in good agreement with the experimental data. The vibrational analysis performed for the studied species, orotic acid, sodium salt of orotic acid, and its Nd(III) complex helped to explain the vibrational behaviour of the ligand’s vibrational modes, sensitive to interaction with Nd(III). In this paper we also report preliminary results about the cytotoxicity of the investigated compounds. The cytotoxic effects of the ligand and its Nd(III) complex were determined using the MTT method on different tumour cell lines. The screening performed revealed that the tested compounds exerted cytotoxic activity upon the evaluated cell lines. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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14 pages, 4151 KiB  
Article
Discovery of a Novel Acetylcholinesterase Inhibitor by Fragment-Based Design and Virtual Screening
by Georgi Stavrakov, Irena Philipova, Atanas Lukarski, Mariyana Atanasova, Borislav Georgiev, Teodora Atanasova, Spiro Konstantinov and Irini Doytchinova
Molecules 2021, 26(7), 2058; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26072058 - 03 Apr 2021
Cited by 9 | Viewed by 2236
Abstract
Despite extensive and intensive research efforts in recent decades, there is still no effective treatment for neurodegenerative diseases. On this background, the use of drugs inhibiting the enzyme acetylcholinesterase (AChE) remains an eternal evergreen in the symptomatic treatment of mild to moderate cognitive [...] Read more.
Despite extensive and intensive research efforts in recent decades, there is still no effective treatment for neurodegenerative diseases. On this background, the use of drugs inhibiting the enzyme acetylcholinesterase (AChE) remains an eternal evergreen in the symptomatic treatment of mild to moderate cognitive impairments. Even more, the cholinergic hypothesis, somewhat forgotten in recent years due to the shift in focus on amyloid cascade, is back to life, and the search for new, more effective AChE inhibitors continues. We generated a fragment-based library containing aromatic moieties and linkers originating from a set of novel AChE inhibitors. We used this library to design 1220 galantamine (GAL) derivatives following the model GAL (binding core) - linker (L) - aromatic fragment (Ar). The newly designed compounds were screened virtually for blood–brain barrier (BBB) permeability and binding to AChE. Among the top 10 best-scored compounds, a representative lead molecule was selected and tested for anti-AChE activity and neurotoxicity. It was found that the selected compound was a powerful non-toxic AChE inhibitor, 68 times more active than GAL, and could serve as a lead molecule for further optimization and development. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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Review

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51 pages, 1818 KiB  
Review
Application of Approved Cisplatin Derivatives in Combination Therapy against Different Cancer Diseases
by Dobrina Tsvetkova and Stefka Ivanova
Molecules 2022, 27(8), 2466; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27082466 - 11 Apr 2022
Cited by 27 | Viewed by 5678
Abstract
The problems with anticancer therapy are resistance and toxicity. From 3000 Cisplatin derivatives tested as antitumor agents, most of them have been rejected, due to toxicity. The aim of current study is the comparison of therapeutic combinations of the currently applied in clinical [...] Read more.
The problems with anticancer therapy are resistance and toxicity. From 3000 Cisplatin derivatives tested as antitumor agents, most of them have been rejected, due to toxicity. The aim of current study is the comparison of therapeutic combinations of the currently applied in clinical practice: Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, Lobaplatin, Heptaplatin, and Satraplatin. The literature data show that the strategies for the development of platinum anticancer agents and bypassing of resistance to Cisplatin derivatives and their toxicity are: combination therapy, Pt IV prodrugs, the targeted nanocarriers. The very important strategy for the improvement of the antitumor effect against different cancers is synergistic combination of Cisplatin derivatives with: (1) anticancer agents—Fluorouracil, Gemcitabine, Cytarabine, Fludarabine, Pemetrexed, Ifosfamide, Irinotecan, Topotecan, Etoposide, Amrubicin, Doxorubicin, Epirubicin, Vinorelbine, Docetaxel, Paclitaxel, Nab-Paclitaxel; (2) modulators of resistant mechanisms; (3) signaling protein inhibitors—Erlotinib; Bortezomib; Everolimus; (4) and immunotherapeutic drugs—Atezolizumab, Avelumab, Bevacizumab, Cemiplimab, Cetuximab, Durvalumab, Erlotinib, Imatinib, Necitumumab, Nimotuzumab, Nivolumab, Onartuzumab, Panitumumab, Pembrolizumab, Rilotumumab, Trastuzumab, Tremelimumab, and Sintilimab. An important approach for overcoming the drug resistance and reduction of toxicity of Cisplatin derivatives is the application of nanocarriers (polymers and liposomes), which provide improved targeted delivery, increased intracellular penetration, selective accumulation in tumor tissue, and enhanced therapeutic efficacy. The advantages of combination therapy are maximum removal of tumor cells in different phases; prevention of resistance; inhibition of the adaptation of tumor cells and their mutations; and reduction of toxicity. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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52 pages, 4560 KiB  
Review
Overview of the Antioxidant and Anti-Inflammatory Activities of Selected Plant Compounds and Their Metal Ions Complexes
by Paulina Mucha, Anna Skoczyńska, Magdalena Małecka, Paweł Hikisz and Elzbieta Budzisz
Molecules 2021, 26(16), 4886; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26164886 - 12 Aug 2021
Cited by 58 | Viewed by 6290
Abstract
Numerous plant compounds and their metal-ion complexes exert antioxidative, anti-inflammatory, anticancer, and other beneficial effects. This review highlights the different bioactivities of flavonoids, chromones, and coumarins and their metal-ions complexes due to different structural characteristics. In addition to insight into the most studied [...] Read more.
Numerous plant compounds and their metal-ion complexes exert antioxidative, anti-inflammatory, anticancer, and other beneficial effects. This review highlights the different bioactivities of flavonoids, chromones, and coumarins and their metal-ions complexes due to different structural characteristics. In addition to insight into the most studied antioxidative properties of these compounds, the first part of the review provides a comprehensive overview of exogenous and endogenous sources of reactive oxygen and nitrogen species, oxidative stress-mediated damages of lipids and proteins, and on protective roles of antioxidant defense systems, including plant-derived antioxidants. Additionally, the review covers the anti-inflammatory and antimicrobial activities of flavonoids, chromones, coumarins and their metal-ion complexes which support its application in medicine, pharmacy, and cosmetology. Full article
(This article belongs to the Special Issue Synthesis of Organic Ligands and Their Metal Complexes in Medicinal Chemistry)
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