On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR
The design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological,...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/3860856 |
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| author | Syed Ajaz K. Kirmani Parvez Ali Faizul Azam Parvez Ahmad Alvi |
| author_facet | Syed Ajaz K. Kirmani Parvez Ali Faizul Azam Parvez Ahmad Alvi |
| author_sort | Syed Ajaz K. Kirmani |
| collection | DOAJ |
| description | The design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. These properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Generalization of descriptors may reduce not only the number of molecular graph-based descriptors but also improve existing results and provide a better correlation to several molecular properties. Recently introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. In this article, we propose the general ve-inverse sum indeg index ISIα,βveG and general ve-Zagreb index MαveG of graph G and compute ISIα,βveG,MαveG, and MαevG (general ev-degree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. Several ve-degree- and ev-degree-based topological indices are obtained as a special case of ISIα,βveG,MαveG, and MαevG. Furthermore, QSPR analysis of ISIα,βveG,MαveG, and MαevG for particular values of α and β is performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates. |
| format | Article |
| id | doaj-art-d59f0c0ca65b4fb29aaf3f8cc5ac7e98 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-d59f0c0ca65b4fb29aaf3f8cc5ac7e982025-02-03T01:27:22ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/38608563860856On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPRSyed Ajaz K. Kirmani0Parvez Ali1Faizul Azam2Parvez Ahmad Alvi3Department of Electrical Engineering, College of Engineering, Qassim University, Unaizah, Saudi ArabiaDepartment of Mechanical Engineering, College of Engineering, Qassim University, Unaizah, Saudi ArabiaDepartment of Pharmaceutical Chemistry & Pharmacognosy, Unaizah College of Pharmacy, Qassim University, Unaizah, Saudi ArabiaDepartment of Physics, Banasthali Vidiapith, Vanasthali 304022, Rajasthan, IndiaThe design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. These properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Generalization of descriptors may reduce not only the number of molecular graph-based descriptors but also improve existing results and provide a better correlation to several molecular properties. Recently introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. In this article, we propose the general ve-inverse sum indeg index ISIα,βveG and general ve-Zagreb index MαveG of graph G and compute ISIα,βveG,MαveG, and MαevG (general ev-degree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. Several ve-degree- and ev-degree-based topological indices are obtained as a special case of ISIα,βveG,MαveG, and MαevG. Furthermore, QSPR analysis of ISIα,βveG,MαveG, and MαevG for particular values of α and β is performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates.http://dx.doi.org/10.1155/2021/3860856 |
| spellingShingle | Syed Ajaz K. Kirmani Parvez Ali Faizul Azam Parvez Ahmad Alvi On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR Journal of Chemistry |
| title | On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR |
| title_full | On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR |
| title_fullStr | On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR |
| title_full_unstemmed | On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR |
| title_short | On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR |
| title_sort | on ve degree and ev degree topological properties of hyaluronic acid anticancer drug conjugates with qspr |
| url | http://dx.doi.org/10.1155/2021/3860856 |
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