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Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole).
Heliyon. 2020 Jun; 6(6):e04055.H

Abstract

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.

Authors+Show Affiliations

Department 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.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32548318

Citation

Khattab, Muhammad. "Theoretical Study of the Geometric and Electronic Characterization of Carbendazim-based Drug (Nocodazole)." Heliyon, vol. 6, no. 6, 2020, pp. e04055.
Khattab M. Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole). Heliyon. 2020;6(6):e04055.
Khattab, M. (2020). Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole). Heliyon, 6(6), e04055. https://doi.org/10.1016/j.heliyon.2020.e04055
Khattab M. Theoretical Study of the Geometric and Electronic Characterization of Carbendazim-based Drug (Nocodazole). Heliyon. 2020;6(6):e04055. PubMed PMID: 32548318.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Theoretical study of the geometric and electronic characterization of carbendazim-based drug (Nocodazole). A1 - Khattab,Muhammad, Y1 - 2020/06/06/ PY - 2020/03/12/received PY - 2020/04/27/revised PY - 2020/05/19/accepted PY - 2020/6/18/entrez PY - 2020/6/18/pubmed PY - 2020/6/18/medline KW - Benzimidazole carbamates KW - DFT calculation KW - Drug repurposing KW - Pharmaceutical chemistry KW - Physical chemistry KW - Theoretical chemistry SP - e04055 EP - e04055 JF - Heliyon JO - Heliyon VL - 6 IS - 6 N2 - 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. SN - 2405-8440 UR - https://www.unboundmedicine.com/medline/citation/32548318/Theoretical_study_of_the_geometric_and_electronic_characterization_of_carbendazim-based_drug_(Nocodazole) L2 - https://linkinghub.elsevier.com/retrieve/pii/S2405-8440(20)30899-9 DB - PRIME DP - Unbound Medicine ER -
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