Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent
AbstractCancer, the biggest cause of death globally, remains a tough illness despite enormous advances in therapy. In the present study, 1,3-benzodioxole-tagged dacarbazine derivates were investigated as microtubule inhibitors in order to control cancer as microtubules are involved in cell prolifera...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2023-12-01
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| Series: | Artificial Cells, Nanomedicine, and Biotechnology |
| Subjects: | |
| Online Access: | https://www.tandfonline.com/doi/10.1080/21691401.2023.2253470 |
| _version_ | 1827765300692516864 |
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| author | Sonaxi Kharb Sangeeta Yadav Anshul Singh Anjana Sarkar Ravi Tomar |
| author_facet | Sonaxi Kharb Sangeeta Yadav Anshul Singh Anjana Sarkar Ravi Tomar |
| author_sort | Sonaxi Kharb |
| collection | DOAJ |
| description | AbstractCancer, the biggest cause of death globally, remains a tough illness despite enormous advances in therapy. In the present study, 1,3-benzodioxole-tagged dacarbazine derivates were investigated as microtubule inhibitors in order to control cancer as microtubules are involved in cell proliferation. The tubulin protein was analyzed and its structure was validated by various protein validation tools. The binding potential of 1,3-benzodioxole-based dacarbazine-tagged derivatives with tubulin was checked using molecular docking software HEX 8.0 CUDA and AutoDock Vina. Swiss ADME online Web server and pkCSM are used for studying pharmacokinetic and pharmacological studies of compounds. The docking analysis ADME studies displayed that Compounds 1 and 2 bind effectively with the tubulin protein and showed potential properties to use as a potent anticancer drug. |
| first_indexed | 2024-03-11T11:17:08Z |
| format | Article |
| id | doaj.art-10fb2a33e2b64d968c93add95bfc9939 |
| institution | Directory Open Access Journal |
| issn | 2169-1401 2169-141X |
| language | English |
| last_indexed | 2024-03-11T11:17:08Z |
| publishDate | 2023-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Artificial Cells, Nanomedicine, and Biotechnology |
| spelling | doaj.art-10fb2a33e2b64d968c93add95bfc99392023-11-10T17:19:33ZengTaylor & Francis GroupArtificial Cells, Nanomedicine, and Biotechnology2169-14012169-141X2023-12-0151152053010.1080/21691401.2023.2253470Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agentSonaxi Kharb0Sangeeta Yadav1Anshul Singh2Anjana Sarkar3Ravi Tomar4Department of Chemistry, Baba Mastnath University, Rohtak, IndiaDepartment of Chemistry, Netaji Subhas University of Technology, Dwarka, IndiaDepartment of Chemistry, Baba Mastnath University, Rohtak, IndiaDepartment of Chemistry, Netaji Subhas University of Technology, Dwarka, IndiaDepartment of Chemistry, Institute of Basic Sciences, Maharaja Surajmal Brij University, Bharatpur, Rajasthan-321201, IndiaAbstractCancer, the biggest cause of death globally, remains a tough illness despite enormous advances in therapy. In the present study, 1,3-benzodioxole-tagged dacarbazine derivates were investigated as microtubule inhibitors in order to control cancer as microtubules are involved in cell proliferation. The tubulin protein was analyzed and its structure was validated by various protein validation tools. The binding potential of 1,3-benzodioxole-based dacarbazine-tagged derivatives with tubulin was checked using molecular docking software HEX 8.0 CUDA and AutoDock Vina. Swiss ADME online Web server and pkCSM are used for studying pharmacokinetic and pharmacological studies of compounds. The docking analysis ADME studies displayed that Compounds 1 and 2 bind effectively with the tubulin protein and showed potential properties to use as a potent anticancer drug.https://www.tandfonline.com/doi/10.1080/21691401.2023.2253470ADMEanti-cancer13-Benzodioxoledacarbazinemolecular docking |
| spellingShingle | Sonaxi Kharb Sangeeta Yadav Anshul Singh Anjana Sarkar Ravi Tomar Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent Artificial Cells, Nanomedicine, and Biotechnology ADME anti-cancer 1 3-Benzodioxole dacarbazine molecular docking |
| title | Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent |
| title_full | Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent |
| title_fullStr | Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent |
| title_full_unstemmed | Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent |
| title_short | Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent |
| title_sort | molecular docking and physicochemical studies of 1 3 benzodioxole tagged dacarbazine derivatives as an anticancer agent |
| topic | ADME anti-cancer 1 3-Benzodioxole dacarbazine molecular docking |
| url | https://www.tandfonline.com/doi/10.1080/21691401.2023.2253470 |
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