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
Abel Kolawole Oyebamiji,
Sunday Adewale Akintelu,
Oreoluwa P. Amao,
Mary Oluwatosin Kaka,
Adetoun E. Morakinyo,
Folake Ayobami Amao,
Banjo Semire
Affiliations
Abel Kolawole Oyebamiji
Theoretical and Computational Chemistry Research Laboratory, Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria; Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria; Corresponding author.
Sunday Adewale Akintelu
School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, China
Oreoluwa P. Amao
Department of Medical Laboratory Science, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Mary Oluwatosin Kaka
Department of Microbiology, Laboratory of Molecular of Biology, Immunology and Bioinformatics, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Adetoun E. Morakinyo
Department of Biochemistry, Adeleke University, P.M.B. 250, Ede, Nigeria
Folake Ayobami Amao
Department of Mathematics, Faculty of Science, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Banjo Semire
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria
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.
