In silico Investigation on Isatin (1H-indole-2,3-dione) Derivatives as Potential AntiTumor Necrosis Factor-Alpha


  • Abel K. Oyebamiji Department of Chemistry and Industrial Chemistry, Bowen University, Iwo, Osun State, Nigeria.
  • Emmanuel T. Akintayo Department of Chemistry and Industrial Chemistry, Bowen University, Iwo, Osun State, Nigeria.
  • Banjo Semire omputational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria.
  • Kehinde A. Odelade Department of Science Laboratory Technology, Federal Polytechnic, Ayede, Oyo state, Nigeria
  • Babatunde O. Adetuyi Department of Natural Sciences, Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria.
  • Amin Hafiz Department of Clinical Nutrition, Faculty of Applied Medical Sciences, Umm Al-Qura University, Kindom of Saudi Arabia.
  • Gaber E. Batiha Department of Pharmacology and Therapeutics, Faculty of Veterinary Medicine, Damanhour University, Damanhour 22511, AlBeheira, Egypt


Inhibitory activity, Molecular docking, B3LYP, Binding Affinity, Cancer


The role played by tumor necrosis factor-alpha (TNF-α) in advancing cancer has drawn the attention of many researchers. Thus, Isatin(1H-Indole-2,3-Dione) derivatives have been explored to curb this dreaded cancer-causing agent via semi-empirical (PM6) method. In order to obtain the descriptors that describe anti-tumor necrosis factor-alpha, the quantitative structure-activity relationship (QSAR) and molecular docking methods were used in this study. The ability of the studied compounds to acts as a drug were evaluated using Lipinski rule of five. The selected descriptors were used to develop QSAR model, which proved to be predictive, and this was confirmed and validated by considering the squared correlation coefficient (R2=0.89), adjusted squared correlation coefficient (adj. R2=0.89), cross validation (CV R2=0.87). The docked compounds 9, 14, and 16 against tumor necrosis factor-alpha (TNF-α) with -6.5 kcal/mol proved to be effective than other studied compounds as well as the referenced drug. Also, the correlation between the selected descriptors and calculated binding affinity was examined. It was observed that the plot of Log P against binding affinity obeyed 0.5≤x≤1, which showed that Log P contributed to inhibitory activities of the studied compounds against tumor necrosis


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How to Cite

Oyebamiji, A. K., Akintayo, E. T., Semire, B., Odelade, K. A., Adetuyi, B. O., Hafiz, A., & Batiha, G. E. (2022). In silico Investigation on Isatin (1H-indole-2,3-dione) Derivatives as Potential AntiTumor Necrosis Factor-Alpha: Tropical Journal of Natural Product Research (TJNPR), 6(11), 1870–1875. Retrieved from

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