Synthetic and Natural Compounds with Symmetry/Asymmetry in Medicinal and Environmental Chemistry

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 4934

Special Issue Editors


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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Iuliu Hațieganu University of Medicine and Pharmacy, 41 Victor Babeș Street, 400012 Cluj Napoca, Romania
Interests: computational chemistry; drug discovery; medicinal chemistry
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Computational Chemistry, “Coriolan Dragulescu” Institute of Chemistry, Romanian Academy, 24 Mihai Viteazu Ave., 300223 Timisoara, Romania
Interests: computational chemistry; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In the era of Big Data, modeling techniques and bioinformatics approaches based on experimental and computational techniques have successfully highlighted the importance of applying computational methods in drug discovery and beyond. The computational approaches could be an effective strategy with low-costs and high efficiency for designing promising symmetric and asymmetric candidates for the treatment of life-threatening diseases or environmentally friendly compounds of public health interest.

This Special Issue aims to provide an overview of recent advances in the field of medicinal and environmental chemistry. The submitted manuscripts should be focused on small molecules with symmetry/asymmetry having the potential for the treatment of current challenging diseases. Manuscripts focused on multidisciplinary topics on the design of small symmetrical/asymmetrical molecules as well as their applicability in environmental matters in the real-world context are also welcome. This Special Issue welcomes submissions from a wide range of disciplines, including chemistry, biology, medicine, environmental, ecology, toxicology, and other sciences that use experimental or theoretical approaches.

In this regard, we cordially invite all researchers to submit original experimental and/or theoretical research papers or reviews to this Special Issue of Symmetry. Please note that Symmetry only publishes manuscripts in English. There is no restriction on the number of words/pages for papers in this Special Issue of Symmetry.

Dr. Cristina Nastasă
Dr. Luminita Crisan
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. Symmetry 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 2400 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

  • symmetrical/asymmetrical molecules
  • drug design
  • bioactive compounds
  • QSAR/QSPR models
  • DFT
  • pharmacophore
  • targets
  • homology model
  • molecular docking
  • molecular dynamic simulation
  • synthesis and analysis
  • crystallography
  • intermolecular interactions
  • ligand-based design
  • structure-based design
  • in silico screening
  • in vitro/in vivo studies
  • toxicity
  • bioinorganic chemistry
  • medicinal chemistry

Published Papers (2 papers)

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Research

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17 pages, 6034 KiB  
Article
Natural Compounds as DPP-4 Inhibitors: 3D-Similarity Search, ADME Toxicity, and Molecular Docking Approaches
by Daniela Istrate and Luminita Crisan
Symmetry 2022, 14(9), 1842; https://doi.org/10.3390/sym14091842 - 05 Sep 2022
Cited by 5 | Viewed by 2332
Abstract
Type 2 diabetes mellitus is one of the most common diseases of the 21st century, caused by a sedentary lifestyle, poor diet, high blood pressure, family history, and obesity. To date, there are no known complete cures for type 2 diabetes. To identify [...] Read more.
Type 2 diabetes mellitus is one of the most common diseases of the 21st century, caused by a sedentary lifestyle, poor diet, high blood pressure, family history, and obesity. To date, there are no known complete cures for type 2 diabetes. To identify bioactive natural products (NPs) to manage type 2 diabetes, the NPs from the ZINC15 database (ZINC-NPs DB) were screened using a 3D shape similarity search, molecular docking approaches, and ADMETox approaches. Frequently, in silico studies result in asymmetric structures as “hit” molecules. Therefore, the asymmetrical FDA-approved diabetes drugs linagliptin (8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione), sitagliptin ((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one), and alogliptin (2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile) were used as queries to virtually screen the ZINC-NPs DB and detect novel potential dipeptidyl peptidase-4 (DPP-4) inhibitors. The most promising NPs, characterized by the best sets of similarity and ADMETox features, were used during the molecular docking stage. The results highlight that 11 asymmetrical NPs out of 224,205 NPs are potential DPP-4 candidates from natural sources and deserve consideration for further in vitro/in vivo tests. Full article
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Review

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27 pages, 17680 KiB  
Review
Impact of Molecular Symmetry/Asymmetry on Insulin-Sensitizing Treatments for Type 2 Diabetes
by Jessica Georgina Filisola-Villaseñor, María E. Aranda-Barradas, Susana Patricia Miranda-Castro, Jessica Elena Mendieta-Wejebe, Amaranta Sarai Valdez Guerrero, Selene Amasis Guillen Castro, Macario Martínez Castillo, Feliciano Tamay-Cach and Samuel Álvarez-Almazán
Symmetry 2022, 14(6), 1240; https://doi.org/10.3390/sym14061240 - 15 Jun 2022
Cited by 3 | Viewed by 3547
Abstract
Although the advantages and disadvantages of asymmetrical thiazolidinediones as insulin-sensitizers have been well-studied, the relevance of symmetry and asymmetry for thiazolidinediones and biguanides has scarcely been explored. Regarding symmetrical molecules, only one thiazolidinedione and no biguanides have been evaluated and proposed as an [...] Read more.
Although the advantages and disadvantages of asymmetrical thiazolidinediones as insulin-sensitizers have been well-studied, the relevance of symmetry and asymmetry for thiazolidinediones and biguanides has scarcely been explored. Regarding symmetrical molecules, only one thiazolidinedione and no biguanides have been evaluated and proposed as an antihyperglycemic agent for treating type 2 diabetes. Since molecular structure defines physicochemical, pharmacological, and toxicological properties, it is important to gain greater insights into poorly investigated patterns. For example, compounds with intrinsic antioxidant properties commonly have low toxicity. Additionally, the molecular symmetry and asymmetry of ligands are each associated with affinity for certain types of receptors. An advantageous response obtained in one therapeutic application may imply a poor or even adverse effect in another. Within the context of general patterns, each compound must be assessed individually. The current review aimed to summarize the available evidence for the advantages and disadvantages of utilizing symmetrical and asymmetrical thiazolidinediones and biguanides as insulin sensitizers in patients with type 2 diabetes. Other applications of these same compounds are also examined as well as the various uses of additional symmetrical molecules. More research is needed to exploit the potential of symmetrical molecules as insulin sensitizers. Full article
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