Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole)
Scarcity in studies defining the precise three-dimensional structure of approved drugs has led to an abandoning of their use for other therapeutic indications. In this manuscript, we solely focus on studying computationally the anticancer drug “Nocodazole” as a model compound for anthelmintic drugs...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-06-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020308999 |
| _version_ | 1818994073569067008 |
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| author | Muhammad Khattab |
| author_facet | Muhammad Khattab |
| author_sort | Muhammad Khattab |
| collection | DOAJ |
| description | Scarcity in studies defining the precise three-dimensional structure of approved drugs has led to an abandoning of their use for other therapeutic indications. In this manuscript, we solely focus on studying computationally the anticancer drug “Nocodazole” as a model compound for anthelmintic drugs –due to structural similarity– proven to exert anticancer activity such as Mebendazole and Albendazole. Computations on Nocodazole structures deposited in the Protein Data Bank (PDB) revealed possible existence of at least 6 conformers of Nocodazole. By combining the reported experimental UV-Vis data with our calculations, two conformers were assigned as the predominant structures of Nocodazole. In addition, td-DFT calculations revealed that the conformational flexibility of Nocodazole results in significant changes in atomic and molecular charge densities. The results have ramifications in identification of possible conformers of carbendazim-based drugs for repurposing in oncology through giving deep insights in understanding the spatial and electronic changes upon drug binding to anticancer targets. |
| first_indexed | 2024-12-20T20:52:09Z |
| format | Article |
| id | doaj.art-8c46c7d485b540c3956a448e696e8653 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-20T20:52:09Z |
| publishDate | 2020-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-8c46c7d485b540c3956a448e696e86532022-12-21T19:26:55ZengElsevierHeliyon2405-84402020-06-0166e04055Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole)Muhammad Khattab0Department of Chemistry of Natural and Microbial Products, Division of Pharmaceutical and Drug Industries, National Research Centre, Cairo, 12622, Egypt; Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Melbourne, Victoria, 3122, Australia; Corresponding author.Scarcity in studies defining the precise three-dimensional structure of approved drugs has led to an abandoning of their use for other therapeutic indications. In this manuscript, we solely focus on studying computationally the anticancer drug “Nocodazole” as a model compound for anthelmintic drugs –due to structural similarity– proven to exert anticancer activity such as Mebendazole and Albendazole. Computations on Nocodazole structures deposited in the Protein Data Bank (PDB) revealed possible existence of at least 6 conformers of Nocodazole. By combining the reported experimental UV-Vis data with our calculations, two conformers were assigned as the predominant structures of Nocodazole. In addition, td-DFT calculations revealed that the conformational flexibility of Nocodazole results in significant changes in atomic and molecular charge densities. The results have ramifications in identification of possible conformers of carbendazim-based drugs for repurposing in oncology through giving deep insights in understanding the spatial and electronic changes upon drug binding to anticancer targets.http://www.sciencedirect.com/science/article/pii/S2405844020308999Physical chemistryTheoretical chemistryPharmaceutical chemistryDrug repurposingDFT calculationBenzimidazole carbamates |
| spellingShingle | Muhammad Khattab Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) Heliyon Physical chemistry Theoretical chemistry Pharmaceutical chemistry Drug repurposing DFT calculation Benzimidazole carbamates |
| title | Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) |
| title_full | Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) |
| title_fullStr | Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) |
| title_full_unstemmed | Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) |
| title_short | Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole) |
| title_sort | theoretical study of the geometric and electronic characterization of carbendazim based drug nocodazole |
| topic | Physical chemistry Theoretical chemistry Pharmaceutical chemistry Drug repurposing DFT calculation Benzimidazole carbamates |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020308999 |
| work_keys_str_mv | AT muhammadkhattab theoreticalstudyofthegeometricandelectroniccharacterizationofcarbendazimbaseddrugnocodazole |