Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound
Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH3(CH2)2C(I)=C(H)](nBu)TeI2, 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C2I2 donor set. When the ste...
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| Language: | English |
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De Gruyter
2016
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| Online Access: | http://eprints.sunway.edu.my/654/ http://eprints.sunway.edu.my/654/1/Z.%20Kristallogr.%202016%20231%20321.pdf |
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| author | Caracelli, Ignez Zukerman-Schpector, Julio Madureira, Lucas Sousa Maganhi, Stella H. Stefani, Hélio A. Guadagnin, Rafael C. Tiekink, Edward R. T. * |
| author_facet | Caracelli, Ignez Zukerman-Schpector, Julio Madureira, Lucas Sousa Maganhi, Stella H. Stefani, Hélio A. Guadagnin, Rafael C. Tiekink, Edward R. T. * |
| author_sort | Caracelli, Ignez |
| building | SU Institutional Repository |
| collection | Online Access |
| description | Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH3(CH2)2C(I)=C(H)](nBu)TeI2, 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C2I2 donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te···I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C5 chain. This feature has been explored by DFT methods and shown to arise as a result of close C–H···I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl)2TeX2 compounds should also be evaluated for biological activity. |
| first_indexed | 2025-11-14T21:14:19Z |
| format | Article |
| id | sunway-654 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:14:19Z |
| publishDate | 2016 |
| publisher | De Gruyter |
| recordtype | eprints |
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| spelling | sunway-6542020-10-07T09:58:44Z http://eprints.sunway.edu.my/654/ Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound Caracelli, Ignez Zukerman-Schpector, Julio Madureira, Lucas Sousa Maganhi, Stella H. Stefani, Hélio A. Guadagnin, Rafael C. Tiekink, Edward R. T. * QD Chemistry Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH3(CH2)2C(I)=C(H)](nBu)TeI2, 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C2I2 donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te···I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C5 chain. This feature has been explored by DFT methods and shown to arise as a result of close C–H···I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl)2TeX2 compounds should also be evaluated for biological activity. De Gruyter 2016 Article PeerReviewed text en http://eprints.sunway.edu.my/654/1/Z.%20Kristallogr.%202016%20231%20321.pdf Caracelli, Ignez and Zukerman-Schpector, Julio and Madureira, Lucas Sousa and Maganhi, Stella H. and Stefani, Hélio A. and Guadagnin, Rafael C. and Tiekink, Edward R. T. * (2016) Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound. Zeitschrift für Kristallographie - Crystalline Materials, 231 (6). pp. 321-328. ISSN 2194-4946 http://dx.doi.org/10.1515/zkri-2016-1931 doi:10.1515/zkri-2016-1931 |
| spellingShingle | QD Chemistry Caracelli, Ignez Zukerman-Schpector, Julio Madureira, Lucas Sousa Maganhi, Stella H. Stefani, Hélio A. Guadagnin, Rafael C. Tiekink, Edward R. T. * Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title | Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title_full | Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title_fullStr | Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title_full_unstemmed | Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title_short | Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound |
| title_sort | crystallographic, dft and docking (cathepsin b) studies on an organotellurium(iv) compound |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/654/ http://eprints.sunway.edu.my/654/ http://eprints.sunway.edu.my/654/ http://eprints.sunway.edu.my/654/1/Z.%20Kristallogr.%202016%20231%20321.pdf |