Comparative molecular docking and toxicity between carbon-capped metal oxide nanoparticles and standard drugs in cancer and bacterial infections.

Autor: Mohammadjani N; Department of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj, Kurdistan, Iran., Karimi S; Department of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj, Kurdistan, Iran., Moetasam Zorab M; Department of Physics, University of Halabja, Kurdistan Region, Iraq., Ashengroph M; Department of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj, Kurdistan, Iran., Alavi M; Department of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj, Kurdistan, Iran.; Nanobiotechnology Department, Faculty of Innovative Science and Technology, Razi University, Kermanshah, Iran.
Jazyk: angličtina
Zdroj: BioImpacts : BI [Bioimpacts] 2024; Vol. 14 (2), pp. 27778. Date of Electronic Publication: 2023 Sep 05.
DOI: 10.34172/bi.2023.27778
Abstrakt: Introduction: Nanoparticles (NPs) are of great interest in the design of various drugs due to their high surface-to-volume ratio, which result from their unique physicochemical properties. Because of the importance of examining the interactions between newly designed particles with different targets in the case of various diseases, techniques for examining the interactions between these particles with different targets, many of which are proteins, are now very common.
Methods: In this study, the interactions between metal oxide nanoparticles (MONPs) covered with a carbon layer (Ag 2 O 3 , CdO, CuO, Fe 2 O 3 , FeO, MgO, MnO, and ZnO NPs) and standard drugs related to the targets of Cancer and bacterial infections were investigated using the molecular docking technique with AutoDock 4.2.6 software tool. Finally, the PRO TOX-II online tool was used to compare the toxicity (LD 50 ) and molecular weight of these MONPs to standard drugs.
Results: According to the data obtained from the semi flexible molecular docking process, MgO and Fe 2 O 3 NPs performed better than standard drugs in several cases. MONPs typically have a lower 50% lethal dose (LD 50 ) and a higher molecular weight than standard drugs. MONPs have shown a minor difference in binding energy for different targets in three diseases, which probably can be attributed to the specific physicochemical and pharmacophoric properties of MONPs.
Conclusion: The toxicity of MONPs is one of the major challenges in the development of drugs based on them. According to the results of these molecular docking studies, MgO and Fe 2 O 3 NPs had the highest efficiency among the investigated MONPs.
Competing Interests: No potential conflict of interest was reported by the authors.
(© 2024 The Author(s).)
Databáze: MEDLINE
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