Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis,ADMET and molecular docking study |
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Authors: | Yan Cao Afrasyab Khan Hanzaleh Balakheyli Andrew Ng Kay Lup Mohammad Ramezani Taghartapeh Hassan Mirzaei Seyed Reza Khandoozi Alireza Soltani Mehrdad Aghaei Fatemeh Heidari Shaheen M Sarkar Ahmad B Albadarin |
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Institution: | 1. School of Mechatronic Engineering, Xi''an Technological University, Xi''an 710021, China;2. Institute of Engineering and Technology, Department of Hydraulics and Hydraulic and Pneumatic Systems, South Ural State University, Chelyabinsk, Russian Federation;3. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran;4. School of Energy and Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900 Sepang, Selangor Darul Ehsan, Malaysia;5. Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia;6. Ischemic Disorders Research Center, Golestan University of Medical Sciences, Gorgan, Iran;7. Cancer Research Center, Golestan University of Medical Sciences, Gorgan, Iran;8. Department of Chemical Sciences, Bernal Institute, University of Limerick, Limerick, Ireland;9. Laboratory of Theoretical and Computational Biophysics, Ton Duc Thang University, Ho Chi Minh City, Viet Nam;10. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam |
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Abstract: | The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous and chloroform solvents has been evaluated using density functional theory (DFT) calculations. The interaction of PCA on B12N12 nanocages is chemisorption through its four nucleophilic sites: amine, carbonyl, hydroxyl and thiol. The most stable adsorption configuration was achieved when zwitterionic PCA adsorbs via its carbonyl group in water with value of ?1.723 eV, in contrast, when neutral PCA adsorbs via its amine group in chloroform with value of ?1.68 eV. Intercalated calcium ion within B12N12 nanocage (B12CaN12) was shown to attract PCA onto nanocage surface, resulting in higher solubility and adsorption energy after their complexation in water and chloroform. The adsorption of multiple PCA molecules from their amine and carbonyl groups on pure and B12CaN12 nanocages were also evaluated where two and three molecules can be chemisorbed on boron atoms of the nanocage surfaces with the adsorption energy per PCA reduces slightly with the increasing the amount of drugs due to the curvature effects. Molecular docking study indicates that PCA from its NH2 group on B12CaN12 nanocage has the best binding affinity and inhibition potential of tumor necrosis factor-alpha (TNF-α) and Interleukin-1 (IL-1) receptors as compared with the other adsorption systems. Molecular docking and ADMET analysis displayed that the chosen compounds pass Lipinski Rule and have appropriate pharmacokinetic features suitable as models for developing anti-inflammatory agents. |
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Keywords: | Penicillamine Drug carrier Toxicity Thermodynamic properties |
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