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...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-06-01
|
| Series: | Macromol |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-6209/5/2/27 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849431935499108352 |
|---|---|
| author | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati |
| author_facet | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati |
| author_sort | Alla P. Toropova |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-767a6d564d8443758a8bb2b910912c2f |
| institution | Kabale University |
| issn | 2673-6209 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Macromol |
| spelling | doaj-art-767a6d564d8443758a8bb2b910912c2f2025-08-20T03:27:29ZengMDPI AGMacromol2673-62092025-06-01522710.3390/macromol5020027In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas AlgorithmAlla P. Toropova0Andrey A. Toropov1Alessandra Roncaglioni2Emilio Benfenati3Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyPeptides 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.https://www.mdpi.com/2673-6209/5/2/27antioxidant activityACE-inhibitory activitypeptidesquasi-SMILESQSARMonte Carlo method |
| spellingShingle | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm Macromol antioxidant activity ACE-inhibitory activity peptides quasi-SMILES QSAR Monte Carlo method |
| title | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
| title_full | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
| title_fullStr | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
| title_full_unstemmed | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
| title_short | In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm |
| title_sort | in silico models of biological activities of peptides using the coefficient of conformism of a correlative prediction and the las vegas algorithm |
| topic | antioxidant activity ACE-inhibitory activity peptides quasi-SMILES QSAR Monte Carlo method |
| url | https://www.mdpi.com/2673-6209/5/2/27 |
| work_keys_str_mv | AT allaptoropova insilicomodelsofbiologicalactivitiesofpeptidesusingthecoefficientofconformismofacorrelativepredictionandthelasvegasalgorithm AT andreyatoropov insilicomodelsofbiologicalactivitiesofpeptidesusingthecoefficientofconformismofacorrelativepredictionandthelasvegasalgorithm AT alessandraroncaglioni insilicomodelsofbiologicalactivitiesofpeptidesusingthecoefficientofconformismofacorrelativepredictionandthelasvegasalgorithm AT emiliobenfenati insilicomodelsofbiologicalactivitiesofpeptidesusingthecoefficientofconformismofacorrelativepredictionandthelasvegasalgorithm |