Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins
In the present work, a molecular docking approach was conducted to investigate the antimalarial activity of neolignan derivatives with 4-methoxybenzoyl substituent (N1-N10) against chloroquine-sensitive and-resistant proteins. It was found that the neolignan derivatives were able to interact with th...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Rasayan Journal
2022
|
| Subjects: | |
| Online Access: | https://repository.ugm.ac.id/283813/1/Triono_MIPA.pdf |
| _version_ | 1826050693554765824 |
|---|---|
| author | Triono, S. Jumina, J. Pranowo, H. D. Sholikhah, E. N. |
| author_facet | Triono, S. Jumina, J. Pranowo, H. D. Sholikhah, E. N. |
| author_sort | Triono, S. |
| collection | UGM |
| description | In the present work, a molecular docking approach was conducted to investigate the antimalarial activity of neolignan derivatives with 4-methoxybenzoyl substituent (N1-N10) against chloroquine-sensitive and-resistant proteins. It was found that the neolignan derivatives were able to interact with the amino acid residues of Ala16, and Ser167/Tyr170 in the active site of the chloroquine-sensitive protein. On the other hand, the interactions of the neolignan derivatives with Arg59, Arg122, and Phe116/Ser120 residues were observed in the active site of the chloroquine-resistant protein. Most neolignan derivatives had stronger interaction than the native ligands in the active sites of both proteins. Among the evaluated neolignan derivatives, N9 and N8 compounds gave the strongest binding energy against the active sites of chloroquine-sensitive and-resistant proteins, respectively. These findings demonstrate that the presence of the nitro group in the neolignan structure is crucial for its inhibitory activity against chloroquine-sensitive and-resistant proteins. |
| first_indexed | 2024-03-14T00:08:37Z |
| format | Article |
| id | oai:generic.eprints.org:283813 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:08:37Z |
| publishDate | 2022 |
| publisher | Rasayan Journal |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2838132023-11-22T08:17:00Z https://repository.ugm.ac.id/283813/ Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins Triono, S. Jumina, J. Pranowo, H. D. Sholikhah, E. N. Chemical Science Mathematics and Applied Sciences In the present work, a molecular docking approach was conducted to investigate the antimalarial activity of neolignan derivatives with 4-methoxybenzoyl substituent (N1-N10) against chloroquine-sensitive and-resistant proteins. It was found that the neolignan derivatives were able to interact with the amino acid residues of Ala16, and Ser167/Tyr170 in the active site of the chloroquine-sensitive protein. On the other hand, the interactions of the neolignan derivatives with Arg59, Arg122, and Phe116/Ser120 residues were observed in the active site of the chloroquine-resistant protein. Most neolignan derivatives had stronger interaction than the native ligands in the active sites of both proteins. Among the evaluated neolignan derivatives, N9 and N8 compounds gave the strongest binding energy against the active sites of chloroquine-sensitive and-resistant proteins, respectively. These findings demonstrate that the presence of the nitro group in the neolignan structure is crucial for its inhibitory activity against chloroquine-sensitive and-resistant proteins. Rasayan Journal 2022 Article PeerReviewed application/pdf en https://repository.ugm.ac.id/283813/1/Triono_MIPA.pdf Triono, S. and Jumina, J. and Pranowo, H. D. and Sholikhah, E. N. (2022) Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins. Rasayan Journal of Chemistry, 15 (4). 2811 -2817. ISSN 09741496 https://www.scopus.com/record/display.uri?eid=2-s2.0-85145595869&doi=10.31788%2fRJC.2022.1547028&origin=inward&txGid=090cddba48055b0328b7d8a41ca40779 https://doi.org/10.31788/RJC.2022.1547028 |
| spellingShingle | Chemical Science Mathematics and Applied Sciences Triono, S. Jumina, J. Pranowo, H. D. Sholikhah, E. N. Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title | Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title_full | Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title_fullStr | Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title_full_unstemmed | Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title_short | Evaluation of Antimalarial Activity of 4-Methoxybenzoyl Neolignan Derivatives Through A Molecular Docking Study Against Chloroquine-Sensitive and-Resistant Proteins |
| title_sort | evaluation of antimalarial activity of 4 methoxybenzoyl neolignan derivatives through a molecular docking study against chloroquine sensitive and resistant proteins |
| topic | Chemical Science Mathematics and Applied Sciences |
| url | https://repository.ugm.ac.id/283813/1/Triono_MIPA.pdf |
| work_keys_str_mv | AT trionos evaluationofantimalarialactivityof4methoxybenzoylneolignanderivativesthroughamoleculardockingstudyagainstchloroquinesensitiveandresistantproteins AT juminaj evaluationofantimalarialactivityof4methoxybenzoylneolignanderivativesthroughamoleculardockingstudyagainstchloroquinesensitiveandresistantproteins AT pranowohd evaluationofantimalarialactivityof4methoxybenzoylneolignanderivativesthroughamoleculardockingstudyagainstchloroquinesensitiveandresistantproteins AT sholikhahen evaluationofantimalarialactivityof4methoxybenzoylneolignanderivativesthroughamoleculardockingstudyagainstchloroquinesensitiveandresistantproteins |