Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum
The increase in multidrug resistance malaria cases necessitates the need to search for new cost effective drugs. QSAR and molecular docking studies were performed on a data set of forty nine Pyrrolones antimalarial agents against Plasmodium falciparum. Forty two molecules were used as training set a...
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| Format: | Article |
| Language: | English |
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Turkish Chemical Society
2018-01-01
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| Series: | Journal of the Turkish Chemical Society, Section A: Chemistry |
| Subjects: | |
| Online Access: | http://dergipark.gov.tr/jotcsa/issue/33408/346661 |
| _version_ | 1797920358651658240 |
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| author | Zaharaddeen Shehu Adamu Uzairu Balarabe Sagagi |
| author_facet | Zaharaddeen Shehu Adamu Uzairu Balarabe Sagagi |
| author_sort | Zaharaddeen Shehu |
| collection | DOAJ |
| description | The increase in multidrug resistance malaria cases necessitates the need to search for new cost effective drugs. QSAR and molecular docking studies were performed on a data set of forty nine Pyrrolones antimalarial agents against Plasmodium falciparum. Forty two molecules were used as training set and seven as test set. The molecular descriptors were obtained by Density Functional Theory (DFT) (B3LYP/6-31G**) level of calculation. The QSAR model was built using Genetic Function Algorithm (GFA) method. The model with the best statistical significance (N = 42, R2ext = 0.700, R2 = 0.933, R2a = 0.916, Q2cv = 0.894, LOF = 0.417, Min expt. error for non-significant LOF (95%) = 0.250 was selected. The docking experiment was carried out using AutoDock Vina of PyRx and Discovery Studio Visualizer. Docking analysis revealed that three of the studied compounds with binding affinity values of -10.7 kcal/mol, -10.9 kcal/mol and -11.1 kcal/mol possess higher potency than standard antimalarial drugs with binding affinity of values of -8.8 kcal/mol, -9.5 kcal/mol and -9.0 kcal/mol. It is envisioned that the wealth of information provided by the QSAR and molecular docking results in this study will offer important structural insights for further laboratory experiments in the future design of novel and highly potent antimalarial from Pyrrolones. |
| first_indexed | 2024-04-10T13:59:53Z |
| format | Article |
| id | doaj.art-452c03b808904fd6a965a5cb189d4bb0 |
| institution | Directory Open Access Journal |
| issn | 2149-0120 2149-0120 |
| language | English |
| last_indexed | 2024-04-10T13:59:53Z |
| publishDate | 2018-01-01 |
| publisher | Turkish Chemical Society |
| record_format | Article |
| series | Journal of the Turkish Chemical Society, Section A: Chemistry |
| spelling | doaj.art-452c03b808904fd6a965a5cb189d4bb02023-02-15T16:10:18ZengTurkish Chemical SocietyJournal of the Turkish Chemical Society, Section A: Chemistry2149-01202149-01202018-01-015256958410.18596/jotcsa.346661Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium FalciparumZaharaddeen ShehuAdamu UzairuBalarabe SagagiThe increase in multidrug resistance malaria cases necessitates the need to search for new cost effective drugs. QSAR and molecular docking studies were performed on a data set of forty nine Pyrrolones antimalarial agents against Plasmodium falciparum. Forty two molecules were used as training set and seven as test set. The molecular descriptors were obtained by Density Functional Theory (DFT) (B3LYP/6-31G**) level of calculation. The QSAR model was built using Genetic Function Algorithm (GFA) method. The model with the best statistical significance (N = 42, R2ext = 0.700, R2 = 0.933, R2a = 0.916, Q2cv = 0.894, LOF = 0.417, Min expt. error for non-significant LOF (95%) = 0.250 was selected. The docking experiment was carried out using AutoDock Vina of PyRx and Discovery Studio Visualizer. Docking analysis revealed that three of the studied compounds with binding affinity values of -10.7 kcal/mol, -10.9 kcal/mol and -11.1 kcal/mol possess higher potency than standard antimalarial drugs with binding affinity of values of -8.8 kcal/mol, -9.5 kcal/mol and -9.0 kcal/mol. It is envisioned that the wealth of information provided by the QSAR and molecular docking results in this study will offer important structural insights for further laboratory experiments in the future design of novel and highly potent antimalarial from Pyrrolones.http://dergipark.gov.tr/jotcsa/issue/33408/346661: Antimalarial agentsDensity Functional TheoryGenetic Function AlgorithmDiscovery Studio Visualizer |
| spellingShingle | Zaharaddeen Shehu Adamu Uzairu Balarabe Sagagi Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum Journal of the Turkish Chemical Society, Section A: Chemistry : Antimalarial agents Density Functional Theory Genetic Function Algorithm Discovery Studio Visualizer |
| title | Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum |
| title_full | Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum |
| title_fullStr | Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum |
| title_full_unstemmed | Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum |
| title_short | Quantitative Structure Activity Relationship (QSAR) and Molecular Docking Study of Some Pyrrolones Antimalarial Agents against Plasmodium Falciparum |
| title_sort | quantitative structure activity relationship qsar and molecular docking study of some pyrrolones antimalarial agents against plasmodium falciparum |
| topic | : Antimalarial agents Density Functional Theory Genetic Function Algorithm Discovery Studio Visualizer |
| url | http://dergipark.gov.tr/jotcsa/issue/33408/346661 |
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