In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm
Peptides are substances with numerous applications in chemistry, biology, medicine, and agriculture. Systematization of knowledge related to peptides may well have not only scientific research but also economic consequences. This study examines the antioxidant activity of peptides and the ACE-inhibi...
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| Published in | Macromol Vol. 5; no. 2; p. 27 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Madrid
MDPI AG
13.06.2025
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| Subjects | |
| Online Access | Get full text |
| ISSN | 2673-6209 2673-6209 |
| DOI | 10.3390/macromol5020027 |
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| Abstract | Peptides are substances with numerous applications in chemistry, biology, medicine, and agriculture. Systematization of knowledge related to peptides may well have not only scientific research but also economic consequences. This study examines the antioxidant activity of peptides and the ACE-inhibitory capacity of peptides. Peptides are considered here containing three or four amino acids. Nevertheless, instead of considering peptides as traditional molecules, an attempt is made here to systematize the corresponding endpoints as mathematical functions of lists of amino acids, rather than considering the corresponding atoms and covalent bonds. New techniques that may be useful in theory and in practice for the development of quantitative structure–property/activity relationships (QSPRs/QSARs) related to certain types of biological activity of peptides are proposed and discussed. |
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| AbstractList | Peptides are substances with numerous applications in chemistry, biology, medicine, and agriculture. Systematization of knowledge related to peptides may well have not only scientific research but also economic consequences. This study examines the antioxidant activity of peptides and the ACE-inhibitory capacity of peptides. Peptides are considered here containing three or four amino acids. Nevertheless, instead of considering peptides as traditional molecules, an attempt is made here to systematize the corresponding endpoints as mathematical functions of lists of amino acids, rather than considering the corresponding atoms and covalent bonds. New techniques that may be useful in theory and in practice for the development of quantitative structure–property/activity relationships (QSPRs/QSARs) related to certain types of biological activity of peptides are proposed and discussed. |
| Author | Benfenati, Emilio Toropova, Alla P. Roncaglioni, Alessandra Toropov, Andrey A. |
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| Cites_doi | 10.1111/apha.12442 10.3390/macromol4020022 10.1016/j.fbio.2025.106460 10.1016/j.mimet.2025.107125 10.1016/j.bmc.2025.118105 10.1016/j.molstruc.2013.03.004 10.1016/j.jconrel.2024.09.033 10.1002/advs.202412488 10.1080/07391102.2023.2192801 10.1002/bip.22885 10.1021/acsomega.4c01277 10.1021/acsomega.9b04302 10.1021/acs.jcim.0c01370 10.1016/j.foodchem.2023.136735 10.1002/pro.4928 10.1016/j.bmcl.2019.02.001 10.1016/j.molstruc.2023.136300 10.1007/s00214-020-02707-8 10.1016/j.foodchem.2024.140741 10.1016/j.foodchem.2025.144029 10.1016/j.compbiolchem.2015.09.009 10.1021/acs.jmedchem.3c00383 10.1186/s43014-024-00280-2 10.1080/01480545.2024.2378768 10.1007/s10822-024-00567-z 10.1016/j.foodchem.2024.138873 10.1007/s11224-012-9995-0 10.1007/s00726-023-03350-w 10.1016/j.scitotenv.2024.172119 10.3390/jcs9010016 10.1007/s10989-024-10666-y 10.1002/pep2.70004 |
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| Copyright | 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. |
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| SubjectTerms | ACE-inhibitory activity Algorithms Amino acids antioxidant activity Artificial intelligence Biological activity Calibration Conformity Mathematical functions Molecular structure Monte Carlo method Optimization Peptides QSAR quasi-SMILES Symmetry |
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| Title | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
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