QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment
In chemistry and medical sciences, it is essential to study the chemical, biological, clinical, and therapeutic aspects of pharmaceuticals. To save time and money, mathematical chemistry focuses on topological indices used in quantitative structure-property relationship (QSPR) models to predict the...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2023-01-01
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| Series: | Journal of Mathematics |
| Online Access: | http://dx.doi.org/10.1155/2023/1187415 |
| _version_ | 1797834800731521024 |
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| author | Vignesh Ravi Natarajan Chidambaram Özge Çolakoğlu Hanan Ahmed Subhasri Jaganathan Jayasri Jaganathan |
| author_facet | Vignesh Ravi Natarajan Chidambaram Özge Çolakoğlu Hanan Ahmed Subhasri Jaganathan Jayasri Jaganathan |
| author_sort | Vignesh Ravi |
| collection | DOAJ |
| description | In chemistry and medical sciences, it is essential to study the chemical, biological, clinical, and therapeutic aspects of pharmaceuticals. To save time and money, mathematical chemistry focuses on topological indices used in quantitative structure-property relationship (QSPR) models to predict the properties of chemical structures. The COVID-19 pandemic is widely recognized as the greatest life-threatening crisis facing modern medicine. Scientists have tested various antiviral drugs available to treat COVID-19 disease, and some have found that they help get rid of this viral infection. Antiviral drugs such as Arbidol, chloroquine, hydroxychloroquine, lopinavir, remdesivir, ritonavir, thalidomide, and theaflavin are used to treat COVID-19. In this paper, reformulated leap Zagreb indices are introduced. Then, the reformulated leap Zagreb indices, leap eccentric connectivity indices, and reformulated Zagreb connectivity indices of these antiviral drugs are calculated. Curvilinear and multilinear regression models predicting the physicochemical properties of these antiviral drugs in terms of proposed indices are obtained and analyzed. The findings and models of this study will shed light on new drug discoveries for the treatment of COVID-19. |
| first_indexed | 2024-04-09T14:43:15Z |
| format | Article |
| id | doaj.art-3f2ffa416dac4d699042f4ecc3164591 |
| institution | Directory Open Access Journal |
| issn | 2314-4785 |
| language | English |
| last_indexed | 2024-04-09T14:43:15Z |
| publishDate | 2023-01-01 |
| publisher | Hindawi Limited |
| record_format | Article |
| series | Journal of Mathematics |
| spelling | doaj.art-3f2ffa416dac4d699042f4ecc31645912023-05-03T00:00:02ZengHindawi LimitedJournal of Mathematics2314-47852023-01-01202310.1155/2023/1187415QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 TreatmentVignesh Ravi0Natarajan Chidambaram1Özge Çolakoğlu2Hanan Ahmed3Subhasri Jaganathan4Jayasri Jaganathan5Division of MathematicsDepartment of MathematicsMathematics DepartmentDepartment of MathematicsDepartment of MathematicsDepartment of MathematicsIn chemistry and medical sciences, it is essential to study the chemical, biological, clinical, and therapeutic aspects of pharmaceuticals. To save time and money, mathematical chemistry focuses on topological indices used in quantitative structure-property relationship (QSPR) models to predict the properties of chemical structures. The COVID-19 pandemic is widely recognized as the greatest life-threatening crisis facing modern medicine. Scientists have tested various antiviral drugs available to treat COVID-19 disease, and some have found that they help get rid of this viral infection. Antiviral drugs such as Arbidol, chloroquine, hydroxychloroquine, lopinavir, remdesivir, ritonavir, thalidomide, and theaflavin are used to treat COVID-19. In this paper, reformulated leap Zagreb indices are introduced. Then, the reformulated leap Zagreb indices, leap eccentric connectivity indices, and reformulated Zagreb connectivity indices of these antiviral drugs are calculated. Curvilinear and multilinear regression models predicting the physicochemical properties of these antiviral drugs in terms of proposed indices are obtained and analyzed. The findings and models of this study will shed light on new drug discoveries for the treatment of COVID-19.http://dx.doi.org/10.1155/2023/1187415 |
| spellingShingle | Vignesh Ravi Natarajan Chidambaram Özge Çolakoğlu Hanan Ahmed Subhasri Jaganathan Jayasri Jaganathan QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment Journal of Mathematics |
| title | QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment |
| title_full | QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment |
| title_fullStr | QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment |
| title_full_unstemmed | QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment |
| title_short | QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment |
| title_sort | qspr study and distance based new topological descriptors of some drugs used in the covid 19 treatment |
| url | http://dx.doi.org/10.1155/2023/1187415 |
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