Dataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer

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dc.contributor.authorOyebamiji AK
dc.contributor.authorAkintelu SA
dc.contributor.authorAmao OP
dc.contributor.authorKaka MO
dc.contributor.authorMorakinyo AE
dc.contributor.authorAmao FA
dc.contributor.authorSemire B
dc.date.accessioned2022-07-27T19:26:27Z
dc.date.available2022-07-27T19:26:27Z
dc.date.issued2021
dc.descriptionData in Brief
dc.description.abstractData from eight 1,2,4-thiadiazole-1,2,4-triazole derivatives were used to observe the anti-epidermal growth factor receptor kinase activities of 1,2,4-thiadiazole-1,2,4-triazole analogues thereby reducing human lung cancer. The software used to achieve this work were Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, the developed QSAR model was developed using the screened descriptors so as to inspect the closeness between the experimental IC50 and the predicted IC50. More so, the binding affinity from 1,2,4-thiadiazole-1,2,4-triazole derivatives - epidermal growth factor receptor kinase complexes using molecular docking approach were reported. Also, the ADMET properties for selected compounds and proposed compounds with better binding affinity were reported.
dc.identifier.citation10.1016/j.dib.2021.107234
dc.identifier.issn2352-3409
dc.identifier.urihttps://nerd.ethesis.ng/handle/123456789/401
dc.language.isoen
dc.subject1
dc.subject2
dc.subject4-Thiadiazole
dc.subjectEGFRK
dc.subject1
dc.subject2
dc.subject4-Triazole
dc.subjectLung cancer
dc.subjectQSAR
dc.subjectDFT
dc.subjectDocking
dc.titleDataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer
dc.typeArticle
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