Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents
Quantitative structure–activity relationship (QSAR) and molecular docking approach were carried out to design novel anti-tuberculosis agents based on xanthone derivatives. QSAR designed new compounds were calculated by Austin Model 1 (AM1) methods and analysis of multi-linear regression (MLR). The r...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-12-01
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| Series: | Journal of Clinical Tuberculosis and Other Mycobacterial Diseases |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S240557942030067X |
| _version_ | 1818611674236583936 |
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| author | Emmy Yuanita Sudirman Ni Komang Tri Dharmayani Maria Ulfa Jufrizal Syahri |
| author_facet | Emmy Yuanita Sudirman Ni Komang Tri Dharmayani Maria Ulfa Jufrizal Syahri |
| author_sort | Emmy Yuanita |
| collection | DOAJ |
| description | Quantitative structure–activity relationship (QSAR) and molecular docking approach were carried out to design novel anti-tuberculosis agents based on xanthone derivatives. QSAR designed new compounds were calculated by Austin Model 1 (AM1) methods and analysis of multi-linear regression (MLR). The result showed that the best model as follows: Log IC50 = 3.113 + 11.627 qC1 + 15.955 qC4 + 11.702 qC9, this result has appropriate some statistical parameters (PRESS = 2.11, r2 = 0.730, SEE = 0. 3545, R = 0.6827, FCal/FTab = 4.68), and being used to design a potential anti-tuberculosis drugs with substituted amide, sulfoxide, and carboxylate group xanthone scaffold by a number of their inhibitory concentration (IC50). The mechanism action of sulfonamide substituted on the xanthone scaffold as anti-tuberculosis was carried out using molecular docking. Docking inhibition studies were carried out on MTB C171Q receptor (4C6X.pdb) as KasA inhibitors using by the discovery studio. Based on the binding interaction showed, the sulfonamide substituted xanthone has potential being the anti-tuberculosis drugs by KasA inhibitor for target drug activity. |
| first_indexed | 2024-12-16T15:34:05Z |
| format | Article |
| id | doaj.art-8243bcaaee1e49be9c0332b2941e0529 |
| institution | Directory Open Access Journal |
| issn | 2405-5794 |
| language | English |
| last_indexed | 2024-12-16T15:34:05Z |
| publishDate | 2020-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Clinical Tuberculosis and Other Mycobacterial Diseases |
| spelling | doaj.art-8243bcaaee1e49be9c0332b2941e05292022-12-21T22:26:16ZengElsevierJournal of Clinical Tuberculosis and Other Mycobacterial Diseases2405-57942020-12-0121100203Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agentsEmmy Yuanita0 Sudirman1Ni Komang Tri Dharmayani2Maria Ulfa3Jufrizal Syahri4Department of Chemistry, Universitas Mataram, Majapahit Street 62, Mataram 83236, Indonesia; Corresponding authors.Department of Chemistry, Universitas Mataram, Majapahit Street 62, Mataram 83236, IndonesiaDepartment of Chemistry, Universitas Mataram, Majapahit Street 62, Mataram 83236, IndonesiaDepartment of Chemistry, Universitas Mataram, Majapahit Street 62, Mataram 83236, IndonesiaDepartment of Chemistry, Universitas Muhammadiyah Riau, Tuanku Tambusai Street, Pekanbaru, Indonesia; Corresponding authors.Quantitative structure–activity relationship (QSAR) and molecular docking approach were carried out to design novel anti-tuberculosis agents based on xanthone derivatives. QSAR designed new compounds were calculated by Austin Model 1 (AM1) methods and analysis of multi-linear regression (MLR). The result showed that the best model as follows: Log IC50 = 3.113 + 11.627 qC1 + 15.955 qC4 + 11.702 qC9, this result has appropriate some statistical parameters (PRESS = 2.11, r2 = 0.730, SEE = 0. 3545, R = 0.6827, FCal/FTab = 4.68), and being used to design a potential anti-tuberculosis drugs with substituted amide, sulfoxide, and carboxylate group xanthone scaffold by a number of their inhibitory concentration (IC50). The mechanism action of sulfonamide substituted on the xanthone scaffold as anti-tuberculosis was carried out using molecular docking. Docking inhibition studies were carried out on MTB C171Q receptor (4C6X.pdb) as KasA inhibitors using by the discovery studio. Based on the binding interaction showed, the sulfonamide substituted xanthone has potential being the anti-tuberculosis drugs by KasA inhibitor for target drug activity.http://www.sciencedirect.com/science/article/pii/S240557942030067XDockingQSARXanthoneAnti-tuberculosiskasA inhibitor |
| spellingShingle | Emmy Yuanita Sudirman Ni Komang Tri Dharmayani Maria Ulfa Jufrizal Syahri Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents Journal of Clinical Tuberculosis and Other Mycobacterial Diseases Docking QSAR Xanthone Anti-tuberculosis kasA inhibitor |
| title | Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents |
| title_full | Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents |
| title_fullStr | Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents |
| title_full_unstemmed | Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents |
| title_short | Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents |
| title_sort | quantitative structure activity relationship qsar and molecular docking of xanthone derivatives as anti tuberculosis agents |
| topic | Docking QSAR Xanthone Anti-tuberculosis kasA inhibitor |
| url | http://www.sciencedirect.com/science/article/pii/S240557942030067X |
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