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Crystals
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Discovery, Modeling, Synthesis and Performance Evaluation of Enzyme Inhibitors
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Discovery, Modeling, Synthesis and Performance Evaluation of Enzyme Inhibitors

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".

Deadline for manuscript submissions: closed (31 October 2020) | Viewed by 8290

Special Issue Editor

Dr. Christian Lherbet

E-Mail Website
Guest Editor
LSPCMIB, UMR-CNRS 5068, Université Paul Sabatier-Toulouse III, 118, route de Narbonne, 236 Cours Eugène Cosserat, CEDEX, 31062 Toulouse, France
Interests: bioorganic chemistry, chemical biology; drug design; enzyme inhibitors; antitubercular agents; InhA, tuberculosis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Nowadays, identifying new molecules that are both effective in vitro and in vivo is becoming a challenge.  Structure-based drug design has been facilitated by crystal structures of protein-ligand complexes. The knowledge gained from these structures can enable chemists and biologists to design new molecules with even more interesting affinities.

For this Special Issue, titled "Discovery, Modeling, Synthesis and Performance Evaluation of Enzyme Inhibitors," researchers working in this field are invited to contribute original research, short communications, or review articles related to the design of new molecules, synthesis, and evaluation of inhibitors on established or emerging targets.

This issue will be especially dedicated to research topics associated to antiproliferative/anticancer, antibacterial, and antitubercular activities. Contributions in other topics will be also considered.

Dr. Christian Lherbet
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. Crystals is an international peer-reviewed open access monthly 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 2100 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

  • High-throughput screening
  • Fragment-based drug discovery
  • Drug design
  • Synthesis and analysis
  • Structure-activity relationships
  • In silico evaluation/docking
  • Medicinal chemistry
  • Chemical biology
  • Protein crystallography

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Published Papers (2 papers)

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Research

19 pages, 3321 KiB  
Article
Synthesis, Crystal Structure, Inhibitory Activity and Molecular Docking of Coumarins/Sulfonamides Containing Triazolyl Pyridine Moiety as Potent Selective Carbonic Anhydrase IX and XII Inhibitors
by Yassine Aimene, Romain Eychenne, Frédéric Rodriguez, Sonia Mallet-Ladeira, Nathalie Saffon-Merceron, Jean-Yves Winum, Alessio Nocentini, Claudiu T. Supuran, Eric Benoist and Achour Seridi
Crystals 2021, 11(9), 1076; https://doi.org/10.3390/cryst11091076 - 6 Sep 2021
Cited by 14 | Viewed by 4228
Abstract
In this work, two classes of Carbonic Anhydrase (CA) inhibitors, sulfonamide and coumarin derivatives linked to pyta moiety (2a-b) and their corresponding rhenium complexes (3a-b), were designed. These compounds were synthesized and fully characterized by classical analytical methods and [...] Read more.
In this work, two classes of Carbonic Anhydrase (CA) inhibitors, sulfonamide and coumarin derivatives linked to pyta moiety (2a-b) and their corresponding rhenium complexes (3a-b), were designed. These compounds were synthesized and fully characterized by classical analytical methods and X-ray diffraction. All the synthesized compounds were evaluated for their inhibitory activity against the hCA isoforms I, II, IX and XII. They exhibited high inhibitory activities in the range of nanomolar for both hCA IX and hCA XII isoforms. The sulfonamide compound 2a showed the strongest inhibition against the tumour-associated hCA IX isoform with a Ki of 11.7 nM. The tumour-associated isoforms hCA IX and hCA XII were selectively inhibited by all the coumarin derivatives, with inhibition constants ranging from 12.7 nM (2b) to 44.5 nM (3b), while the hCA I and II isoforms were slightly inhibited (in the micromolar range), as expected. In terms of selectivity, compared to previously published rhenium complex-based CA inhibitors, complex 3b showed one of the highest selectivities against hCA IX and hCA XII compared to the off-target isoforms hCA I and hCA II, making it a potential anti-cancer drug candidate. Molecular docking calculations were performed to investigate the inhibition profiles of the investigated compounds at the tumour-associated hCA IX active site and to rationalize our results. Full article
(This article belongs to the Special Issue Discovery, Modeling, Synthesis and Performance Evaluation of Enzyme Inhibitors)
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17 pages, 2880 KiB  
Article
Design, Synthesis, and Biological Activity Evaluation of New Donepezil-Like Compounds Bearing Thiazole Ring for the Treatment of Alzheimer’s Disease
by Begüm Nurpelin Sağlık, Serkan Levent, Derya Osmaniye, Ulviye Acar Çevik, Betül Kaya Çavuşoğlu, Yusuf Özkay, Ali Savaş Koparal and Zafer Asım Kaplancıklı
Crystals 2020, 10(8), 637; https://doi.org/10.3390/cryst10080637 - 23 Jul 2020
Cited by 10 | Viewed by 3595
Abstract
Alzheimer’s disease (AD) is a progressive and neurodegenerative disease that is primarily seen in the elderly population and is clinically characterized by memory and cognitive impairment. The importance of the disease has increased as a result of etiology of the disease having not [...] Read more.
Alzheimer’s disease (AD) is a progressive and neurodegenerative disease that is primarily seen in the elderly population and is clinically characterized by memory and cognitive impairment. The importance of the disease has increased as a result of etiology of the disease having not yet been determined, an increase in patient population over the years, absence of radical treatment, high cost of treatment and care, and significant reduction in the quality of life of the patients, which have led researchers to direct more attention to this field. In a recent study, new indan-thiazolylhydrazone derivatives were designed and synthesized based on the chemical structure of the donepezil molecule, which is the most preferred and has the most appropriate response in the treatment of AD. The structures of the compounds were determined by 1H-NMR and 13C-NMR, and mass spectroscopic methods. Inhibition studies on the cholinesterase (ChE) enzymes and beta amyloid plaque inhibition test of the compounds were performed. Among the synthesized derivatives, compounds 2a, 2e, 2i, and 2l showed potent inhibitory activity on the AChE enzyme. Compound 2e was found to be the most active agent, with an IC50 value of 0.026 µM. The mechanism of AChE inhibition by compound 2e was studied using the Lineweaver-Burk plot, and the nature of inhibition was also determined to be mix-typed. Molecular docking studies were also carried out for compound 2e, which was found as the most potent agent within the AChE enzyme active site. Moreover, compounds 2a, 2e, 2i, and 2l displayed the ability to prevent beta amyloid plaque aggregation at varying rates. In addition, ADME (Absorption, Distribution, Metabolism, Elimination) parameters were evaluated for all synthesized compounds using the QikProp 4.8 software (Schrödinger Inc., NY, USA). Full article
(This article belongs to the Special Issue Discovery, Modeling, Synthesis and Performance Evaluation of Enzyme Inhibitors)
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