Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates
The structure of the polymer [Cd(BTC)(H2O)2]n was identified by X-ray single-crystal crystallography. The complex’s stability and overall reactivity were examined at the B3LYP/6-311++G (d,p) level of theory whereas the lighter elements (H, C, and O) were studied using the LanL2DZ basis set. The elec...
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| Format: | Article |
| Language: | English |
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Universidade Estadual Paulista
2022-10-01
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| Series: | Eclética Química |
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| Online Access: | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1352 |
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| author | Enyi Inah Bassey Terkumbur Emmanuel Gber Edison Esther Ekpenyong Henry Okon Edet Innocent Benjamin Imabasi Tom Ita |
| author_facet | Enyi Inah Bassey Terkumbur Emmanuel Gber Edison Esther Ekpenyong Henry Okon Edet Innocent Benjamin Imabasi Tom Ita |
| author_sort | Enyi Inah Bassey |
| collection | DOAJ |
| description | The structure of the polymer [Cd(BTC)(H2O)2]n was identified by X-ray single-crystal crystallography. The complex’s stability and overall reactivity were examined at the B3LYP/6-311++G (d,p) level of theory whereas the lighter elements (H, C, and O) were studied using the LanL2DZ basis set. The electron distribution in the complex’s highest occupied molecular orbital is solely concentrated in a small area, with no electrons distributed over the cadmium. Consequently, the electrons in the complex’s lowest unoccupied molecular orbital (LUMO) were dispersed equally. The Cd atom is partially obscured by charge delocalization in the LUMO. The natural bond orbital analysis supports the result for reactivity studies. The rate of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the complex evaluated by molecular docking in a bid allowed comprehend the biological applicability. The [Cd(BTC)(H2O)2]n exhibited excellent binding affinity with proteins 1D7U and 2XCS, while by ADMET it is suggested that cytotoxicity and carcinogenicity were inactive. It is clearly shown that the complex has strong biological uses, notably for the treatment of microbial diseases. |
| first_indexed | 2024-04-13T09:16:19Z |
| format | Article |
| id | doaj.art-1452949f67124755947d719659a33246 |
| institution | Directory Open Access Journal |
| issn | 0100-4670 1678-4618 |
| language | English |
| last_indexed | 2024-04-13T09:16:19Z |
| publishDate | 2022-10-01 |
| publisher | Universidade Estadual Paulista |
| record_format | Article |
| series | Eclética Química |
| spelling | doaj.art-1452949f67124755947d719659a332462022-12-22T02:52:43ZengUniversidade Estadual PaulistaEclética Química0100-46701678-46182022-10-01474375010.26850/1678-4618eqj.v47.4.2022.p37-501187Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylatesEnyi Inah Bassey0https://orcid.org/0000-0002-5274-4824Terkumbur Emmanuel Gber1https://orcid.org/0000-0002-1901-3675Edison Esther Ekpenyong2https://orcid.org/0000-0002-8981-7759Henry Okon Edet3https://orcid.org/0000-0002-3642-7298Innocent Benjamin4https://orcid.org/0000-0001-9007-4596Imabasi Tom Ita5https://orcid.org/0000-0003-0821-6861University of Calabar, Inorganic Materials Research Laboratory, Calabar, Nigeria.University of Calabar, Department of Pure and Applied Chemistry, Calabar, Nigeria; University of Calabar, Computational and Bio-Simulation Research Group, Calabar, Nigeria.University of Calabar, Inorganic Materials Research Laboratory, Calabar, Nigeria.University of Calabar, Computational and Bio-Simulation Research Group, Calabar, Nigeria.University of Calabar, Computational and Bio-Simulation Research Group, Calabar, Nigeria.University of Calabar, Department of Pure and Applied Chemistry, Calabar, Nigeria; University of Calabar, Computational and Bio-Simulation Research Group, Calabar, Nigeria.The structure of the polymer [Cd(BTC)(H2O)2]n was identified by X-ray single-crystal crystallography. The complex’s stability and overall reactivity were examined at the B3LYP/6-311++G (d,p) level of theory whereas the lighter elements (H, C, and O) were studied using the LanL2DZ basis set. The electron distribution in the complex’s highest occupied molecular orbital is solely concentrated in a small area, with no electrons distributed over the cadmium. Consequently, the electrons in the complex’s lowest unoccupied molecular orbital (LUMO) were dispersed equally. The Cd atom is partially obscured by charge delocalization in the LUMO. The natural bond orbital analysis supports the result for reactivity studies. The rate of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the complex evaluated by molecular docking in a bid allowed comprehend the biological applicability. The [Cd(BTC)(H2O)2]n exhibited excellent binding affinity with proteins 1D7U and 2XCS, while by ADMET it is suggested that cytotoxicity and carcinogenicity were inactive. It is clearly shown that the complex has strong biological uses, notably for the treatment of microbial diseases.https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1352synthesischaracterizationsantimicrobial studiesmetal-organic frameworks |
| spellingShingle | Enyi Inah Bassey Terkumbur Emmanuel Gber Edison Esther Ekpenyong Henry Okon Edet Innocent Benjamin Imabasi Tom Ita Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates Eclética Química synthesis characterizations antimicrobial studies metal-organic frameworks |
| title | Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates |
| title_full | Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates |
| title_fullStr | Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates |
| title_full_unstemmed | Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates |
| title_short | Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates |
| title_sort | experimental dft molecular docking and in silico admet studies of cadmium benzenetricarboxylates |
| topic | synthesis characterizations antimicrobial studies metal-organic frameworks |
| url | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1352 |
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