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Symmetry
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Symmetry/Asymmetry of Molecules Related to Biological Activity
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Symmetry/Asymmetry of Molecules Related to Biological Activity

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

Deadline for manuscript submissions: 31 May 2025 | Viewed by 2812

Special Issue Editors

Dr. Amalia Stefaniu

E-Mail Website
Guest Editor
National Institute of Chemical-Pharmaceutical Research and Development—ICCF, 112 Vitan Av., 3th District, 031299 Bucharest, Romania
Interests: pharmaceutical biotechnology; property modeling; molecular docking; DFT computations
Special Issues, Collections and Topics in MDPI journals
Dr. Nicoleta Nicole Radu

E-Mail Website
Guest Editor
1. Faculty of Biotechnology, The University of Agronomic Sciences and Vetrinary Medicine of Bucharest, 59 Blvd Marasti, 1th District, 011464 Bucharest, Romania
2. Biotechnology Department, The National Institute of Chemistry and Petrochemistry R&D of Bucharest, 202 Splaiul Independentei, 6th District, 060021 Bucharest, Romania
Interests: bioactive compound derived from microbial vegetal or animal resources; biological properties of major or specific compounds; in silico biological properties, in vitro and in vitro biological activities
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to highlight new ways of exploring and demonstrating the role of the symmetry/asymmetry of natural or synthetic chemical compounds in relation to their potential biological activity, with the ultimate goal of revealing new therapeutic applications. Symmetrical chemical skeletons provide a number of desirable properties with implications in various biological activities. Correlating the symmetric/asymmetric elements of the structure with their functions and intrinsic behavior related to biological activity is a reliable way to better understand and exploit potential pharmaceutical or medical applications to design better structures with controlled properties. Symmetric assemblies reflect in specific shapes (cyclic, trigonal, icosahedral, tetrahedral, helical, etc.), leading to specific biological functions. Revealing the certain physical and chemical significance of the symmetry/asymmetry of natural or synthetic compounds therefore helps to obtain new effective information on their broad biological characteristics.

Dr. Amalia Stefaniu
Dr. Nicoleta Nicole Radu
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

  • protein symmetry
  • biomolecular symmetry
  • supramolecular assembly
  • symmetries of biological assemblies
  • crystal structure
  • biological activity
  • molecular docking

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Published Papers (2 papers)

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Research

20 pages, 824 KiB  
Communication
Oxidation Potential of 2,6-Dimethyl-1,4-dihydropyridine Derivatives Estimated by Structure Descriptors
by Lorentz Jäntschi
Symmetry 2024, 16(10), 1320; https://doi.org/10.3390/sym16101320 - 7 Oct 2024
Viewed by 1315
Abstract
Linear relationships, expressing the electrochemical properties of molecules as functions of structure, give insight into the associated electrochemical process and are a tool for prediction. Many biological activities rely on water-based dissociation, making electrochemical properties a bridge between structure and activity. Motivated by [...] Read more.
Linear relationships, expressing the electrochemical properties of molecules as functions of structure, give insight into the associated electrochemical process and are a tool for prediction. Many biological activities rely on water-based dissociation, making electrochemical properties a bridge between structure and activity. Motivated by a previous study, a replica is made here on a different dataset in order to validate/invalidate the previously reported results. There are several methods for obtaining structure-based descriptors. Some of the methods have been devised to account for molecular topology, some to account for molecular geometry, and others to account for both. Two methods are involved here to derive structure-based descriptors and further obtain structure–property relationships (FMPI and ChPE). In order to express structure descriptors, both FMPI and ChPE express first the topology of the molecule, using the heavy atoms identity matrix and the heavy atoms adjacency matrix, both square symmetric matrices in the belief that symmetry is one major factor of molecular stability. A set of 2,6-dimethyl-1,4-dihydropyridine derivatives with oxidation peak potentials and coulometrically determined number of electrons experimental data is subjected to the search for structure–activity relationships. Even if the 2,6-dimethyl-1,4-dihydropyridine is a symmetric compound (of Cs point group), their derivatives are generally not symmetric (9 out of 24 are asymmetric). The dataset is subjected to descriptive and inferential statistics in order to filter out the most relevant structure–activity relationship. The geometry is built using three levels of theory (one from molecular mechanics and two others from density functionals, of which one accounts for the interaction with water as solvent). One challenge of picking one out of two reported measured values is dealt with by calculating the likelihood associated with the two choices. Relevant structure–activity models are extracted and discussed. The use of in vivo (in water, SM8 model) models in geometry optimization (from MMFF94 and B3LYP and to M06 + Water SM8) results in a precision gain, but this is, in most of the cases, not statistically significant, and this can be considered a negative result. Full article
(This article belongs to the Special Issue Symmetry/Asymmetry of Molecules Related to Biological Activity)
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15 pages, 8166 KiB  
Article
Synthesis, X-ray Diffraction and Computational Druglikeness Evaluation of New Pyrrolo[1,2-a][1,10]Phenanthrolines Bearing a 9-Cyano Group
by Mihaela Cristea, Marcel Mirel Popa, Sergiu Shova, Maria Gdaniec, Amalia Stefaniu, Constantin Draghici, Mihai Raduca, Nicoleta Doriana Banu and Florea Dumitrascu
Symmetry 2024, 16(7), 911; https://doi.org/10.3390/sym16070911 - 17 Jul 2024
Viewed by 975
Abstract
New 9-cyano-pyrrolo[1,2-a][1,10]phenanthrolines 5a–d, obtained by a 1,3-dipolar cycloaddition reaction between the corresponding N-ylides of 1,10-phenanthrolinium bromides 2a–d, generated in situ and acrylonitrile as a dipolarophile, were investigated by single-crystal X-ray diffraction and computational studies to assess their [...] Read more.
New 9-cyano-pyrrolo[1,2-a][1,10]phenanthrolines 5a–d, obtained by a 1,3-dipolar cycloaddition reaction between the corresponding N-ylides of 1,10-phenanthrolinium bromides 2a–d, generated in situ and acrylonitrile as a dipolarophile, were investigated by single-crystal X-ray diffraction and computational studies to assess their druglikeness and evaluate their structure-activity properties. The non-covalent interactions present within the supramolecular landscape of the new 9-cyano-pyrrolo[1,2-a][1,10]phenanthrolines were correlated with the SAR investigations with the aim of estimating the propensity for bioactivity in these compounds. Full article
(This article belongs to the Special Issue Symmetry/Asymmetry of Molecules Related to Biological Activity)
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