Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds
QSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value. The modelling was made with two dimensions and geometric optimization is carried out. T...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang
2022-12-01
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| Series: | Walisongo Journal of Chemistry |
| Subjects: | |
| Online Access: | https://journal.walisongo.ac.id/index.php/wjc/article/view/13412 |
| _version_ | 1797955510262038528 |
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| author | Ika Nur Fitriani Muhammad Sholahudin Adi Tiara Zikri |
| author_facet | Ika Nur Fitriani Muhammad Sholahudin Adi Tiara Zikri |
| author_sort | Ika Nur Fitriani |
| collection | DOAJ |
| description | QSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value. The modelling was made with two dimensions and geometric optimization is carried out. The AM1 semi-empirical method was used to optimize the geometry of the total energy of 25 compounds. The descriptors in the QSAR calculation were dipole moment, atomic net charge, ELUMO, EHOMO, SAG, SAA, hydration energy, polarizability, and log P. The descriptors were used to find quantitative equations of the relationship between the structure and antimalarial activity. |
| first_indexed | 2024-04-10T23:34:15Z |
| format | Article |
| id | doaj.art-b5442a5b18d64cc28110aab4de36b755 |
| institution | Directory Open Access Journal |
| issn | 2549-385X 2621-5985 |
| language | English |
| last_indexed | 2024-04-10T23:34:15Z |
| publishDate | 2022-12-01 |
| publisher | Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang |
| record_format | Article |
| series | Walisongo Journal of Chemistry |
| spelling | doaj.art-b5442a5b18d64cc28110aab4de36b7552023-01-12T03:42:15ZengDepartment of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo SemarangWalisongo Journal of Chemistry2549-385X2621-59852022-12-015219420110.21580/wjc.v5i2.134124007Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial CompoundsIka Nur Fitriani0Muhammad Sholahudin1Adi Tiara Zikri2Universitas Islam Negeri Walisongo SemarangUniversitas Islam Negeri Walisongo SemarangChonnam National UniversityQSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value. The modelling was made with two dimensions and geometric optimization is carried out. The AM1 semi-empirical method was used to optimize the geometry of the total energy of 25 compounds. The descriptors in the QSAR calculation were dipole moment, atomic net charge, ELUMO, EHOMO, SAG, SAA, hydration energy, polarizability, and log P. The descriptors were used to find quantitative equations of the relationship between the structure and antimalarial activity.https://journal.walisongo.ac.id/index.php/wjc/article/view/13412am1antimalarialqsar1,8-naphthalimide-4-aminoquinolinederivative compounds |
| spellingShingle | Ika Nur Fitriani Muhammad Sholahudin Adi Tiara Zikri Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds Walisongo Journal of Chemistry am1 antimalarial qsar 1,8-naphthalimide-4-aminoquinoline derivative compounds |
| title | Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds |
| title_full | Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds |
| title_fullStr | Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds |
| title_full_unstemmed | Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds |
| title_short | Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds |
| title_sort | analysis of quantitative structure activity relationship qsar of 1 8 napthalymide 4 aminoquinoline derivatives as antimalarial compounds |
| topic | am1 antimalarial qsar 1,8-naphthalimide-4-aminoquinoline derivative compounds |
| url | https://journal.walisongo.ac.id/index.php/wjc/article/view/13412 |
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