Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico
This Research aims to study Quantitative Structure-Activity Relationship (QSAR) of pyrazoline analogues, designing the new potential compounds as antiamoebic and study the interactions between the new compunds and the drugs target by molecular docking approach. This research was a theoritical resear...
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Pattimura University
2019-07-01
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| Series: | Indonesian Journal of Chemical Research |
| Subjects: | |
| Online Access: | https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/725 |
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| author | Akram La Kilo La Ode Aman Ismail Sabihi Jafar La Kilo |
| author_facet | Akram La Kilo La Ode Aman Ismail Sabihi Jafar La Kilo |
| author_sort | Akram La Kilo |
| collection | DOAJ |
| description | This Research aims to study Quantitative Structure-Activity Relationship (QSAR) of pyrazoline analogues, designing the new potential compounds as antiamoebic and study the interactions between the new compunds and the drugs target by molecular docking approach. This research was a theoritical research using computational chemistry method. The object of research was 21 novel of 1-N-substituted pyrazoline analogues of thiosemicarbazones with their antiamoebic biological activity. The data of research was obtained from quantum chemistry calculation and statistically analysis using Multiple Linear Regression (MLR). The resulting QSAR equation was Log IC50 = 0.869 + (0.081 x TPSA) + (0.018 x HF) + (0.527 x E-HOMO) + (3.378 x E-LUMO) + (-16.938 x Glob) + (0.234 x LogP), with statistic parameters of n = 21; R2 = 0.933; SEE = 0.14558; FHitung/FTabel = 8.607; PRESS = 0.491. This equation was used as a basic for designing and predicting the new antiamoebic compounds of pyrazoline analogues. The design of new compound of two lead compounds with the Topliss resulted 5 of 18 new compounds having theoretical better activity than the lead compound. Molecular docking study indicated that all of the best compounds have ability to bind to drug target macromolecule. |
| first_indexed | 2024-12-13T13:51:31Z |
| format | Article |
| id | doaj.art-1263690ca5c543029695ef42e791bc9a |
| institution | Directory Open Access Journal |
| issn | 2338-5359 2614-2627 |
| language | English |
| last_indexed | 2024-12-13T13:51:31Z |
| publishDate | 2019-07-01 |
| publisher | Department of Chemistry, Pattimura University |
| record_format | Article |
| series | Indonesian Journal of Chemical Research |
| spelling | doaj.art-1263690ca5c543029695ef42e791bc9a2022-12-21T23:43:08ZengDepartment of Chemistry, Pattimura UniversityIndonesian Journal of Chemical Research2338-53592614-26272019-07-017110.30598//ijcr.2019.7-akrStudi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In SilicoAkram La Kilo0La Ode Aman1Ismail Sabihi2Jafar La Kilo3Universitas Negeri Gorontalo1Chemistry Study Program, Faculty of Mathematics and Natural Sciences, Gorontalo State University, Jl. Jenderal Sudirman No. 6 Kota GorontaloChemical Education Study Program, Faculty of Mathematics and Natural Sciences, Gorontalo State University, Jl. Jenderal Sudirman No. 6 Kota GorontaloChemistry Study Program, Faculty of Mathematics and Natural Sciences, Gorontalo State University, Jl. Jenderal Sudirman No. 6 Kota GorontaloThis Research aims to study Quantitative Structure-Activity Relationship (QSAR) of pyrazoline analogues, designing the new potential compounds as antiamoebic and study the interactions between the new compunds and the drugs target by molecular docking approach. This research was a theoritical research using computational chemistry method. The object of research was 21 novel of 1-N-substituted pyrazoline analogues of thiosemicarbazones with their antiamoebic biological activity. The data of research was obtained from quantum chemistry calculation and statistically analysis using Multiple Linear Regression (MLR). The resulting QSAR equation was Log IC50 = 0.869 + (0.081 x TPSA) + (0.018 x HF) + (0.527 x E-HOMO) + (3.378 x E-LUMO) + (-16.938 x Glob) + (0.234 x LogP), with statistic parameters of n = 21; R2 = 0.933; SEE = 0.14558; FHitung/FTabel = 8.607; PRESS = 0.491. This equation was used as a basic for designing and predicting the new antiamoebic compounds of pyrazoline analogues. The design of new compound of two lead compounds with the Topliss resulted 5 of 18 new compounds having theoretical better activity than the lead compound. Molecular docking study indicated that all of the best compounds have ability to bind to drug target macromolecule.https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/725Computational Chemistry, In Silico, QSAR, MLR, Molecular Docking |
| spellingShingle | Akram La Kilo La Ode Aman Ismail Sabihi Jafar La Kilo Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico Indonesian Journal of Chemical Research Computational Chemistry, In Silico, QSAR, MLR, Molecular Docking |
| title | Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico |
| title_full | Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico |
| title_fullStr | Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico |
| title_full_unstemmed | Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico |
| title_short | Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico |
| title_sort | studi potensi pirazolin tersubstitusi 1 n dari thiosemicarbazone sebagai agen antiamuba melalui uji in silico |
| topic | Computational Chemistry, In Silico, QSAR, MLR, Molecular Docking |
| url | https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/725 |
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