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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.

ABSTRACT: Data 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.

SUBMITTER: Oyebamiji AK 

PROVIDER: S-EPMC8220561 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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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.

Oyebamiji Abel Kolawole AK   Akintelu Sunday Adewale SA   Amao Oreoluwa P OP   Kaka Mary Oluwatosin MO   Morakinyo Adetoun E AE   Amao Folake Ayobami FA   Semire Banjo B  

Data in brief 20210617

Data 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 IC<sub>50</sub>  ...[more]

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