Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data
The role played by heterocyclic compounds in drug design and discovery remain crucial globally. In this work, the effect of cadmium and lead were investigated on the chemical reactivity of selected heterocyclic compounds with potential anti-dipeptidyl peptidase III activity using insilico method. Va...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-06-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340925002136 |
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| author | Kehinde Adeola Bolaji Abel Kolawole Oyebamiji Godwin Oladele Olutona |
| author_facet | Kehinde Adeola Bolaji Abel Kolawole Oyebamiji Godwin Oladele Olutona |
| author_sort | Kehinde Adeola Bolaji |
| collection | DOAJ |
| description | The role played by heterocyclic compounds in drug design and discovery remain crucial globally. In this work, the effect of cadmium and lead were investigated on the chemical reactivity of selected heterocyclic compounds with potential anti-dipeptidyl peptidase III activity using insilico method. Various software such as Spartan 14 (for optimization), molecular operating environment (moe) (for induced fit docking) and ADMETSar (pharmacokinetic examination) were used to execute the investigations. Three descriptors (highest occupied molecular orbital energy (EHOMO); lowest unoccupied molecular orbital energy (ELUMO) and energy gap) were observed among others for selected compounds without any foreign attachment, selected compounds with cadmium and selected compounds with lead. The calculated descriptors revealed that cadmium had a great effect on compound 7 in term of HOMO energy and energy gap. Also, it was observed that cadmium altered the ability of compound 5 in term LUMO energy. The selected compounds were docked against dipeptidyl peptidase III and the scoring was reported. More so, pharmacokinetic examination of ligands with highest binding affinity was reported and compared to the report for the reference molecules. |
| format | Article |
| id | doaj-art-883bc6d72cab4bc58c06d0e130b40618 |
| institution | DOAJ |
| issn | 2352-3409 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj-art-883bc6d72cab4bc58c06d0e130b406182025-08-20T03:10:41ZengElsevierData in Brief2352-34092025-06-016011148110.1016/j.dib.2025.111481Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley DataKehinde Adeola Bolaji0Abel Kolawole Oyebamiji1Godwin Oladele Olutona2Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria; Department of Physical Science Education, Emmanuel Alayande University of Education, Oyo, Oyo State, NigeriaIndustrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria; Department of Industrial Chemistry, University of Ilesa, Osun State, Nigeria; Good Health and Wellbeing Research Clusters (SDG 03), University of Ilesa, Ilesa, Osun State, Nigeria; Corresponding author's at: Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, NigeriaIndustrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria; Corresponding author's at: Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, NigeriaThe role played by heterocyclic compounds in drug design and discovery remain crucial globally. In this work, the effect of cadmium and lead were investigated on the chemical reactivity of selected heterocyclic compounds with potential anti-dipeptidyl peptidase III activity using insilico method. Various software such as Spartan 14 (for optimization), molecular operating environment (moe) (for induced fit docking) and ADMETSar (pharmacokinetic examination) were used to execute the investigations. Three descriptors (highest occupied molecular orbital energy (EHOMO); lowest unoccupied molecular orbital energy (ELUMO) and energy gap) were observed among others for selected compounds without any foreign attachment, selected compounds with cadmium and selected compounds with lead. The calculated descriptors revealed that cadmium had a great effect on compound 7 in term of HOMO energy and energy gap. Also, it was observed that cadmium altered the ability of compound 5 in term LUMO energy. The selected compounds were docked against dipeptidyl peptidase III and the scoring was reported. More so, pharmacokinetic examination of ligands with highest binding affinity was reported and compared to the report for the reference molecules.http://www.sciencedirect.com/science/article/pii/S2352340925002136LeadCadmiumHeterocyclesDockingDipeptidyl peptidase III |
| spellingShingle | Kehinde Adeola Bolaji Abel Kolawole Oyebamiji Godwin Oladele Olutona Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data Data in Brief Lead Cadmium Heterocycles Docking Dipeptidyl peptidase III |
| title | Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data |
| title_full | Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data |
| title_fullStr | Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data |
| title_full_unstemmed | Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data |
| title_short | Dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase III inhibitors using insilico methodMendeley Data |
| title_sort | dataset on effect of cadmium and lead on chemical reactivity of selected heterocyclic compounds as potential dipeptidyl peptidase iii inhibitors using insilico methodmendeley data |
| topic | Lead Cadmium Heterocycles Docking Dipeptidyl peptidase III |
| url | http://www.sciencedirect.com/science/article/pii/S2352340925002136 |
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