Science Letters

Chemical & Physical Sciences | Research article

QSAR Evaluation of C-8-Tert-Butyl Substituted 4-Aryl-6,7,8,9-tetrahydro benzo[4,5]thieno[3,2-e][1,2,4]triazolo [4,3-a]pyrimidin-5(4H)-one Derivatives as Potent Anti-enterovirus Agents

Babatunde Samuel Obadawo 1, 2*, Oluwatoba Emmanuel Oyeneyin 2, Mayowa Monday Anifowose 2, Kehinde Henry Fagbohungbe 3, Justinah Solayide Amoko 4

1 Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria

2 Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo, State, Nigeria

3 Department of Chemistry, University of Ibadan, Oyo State, Nigeria

4 Department of Chemistry, Adeyemi College of Education, Ondo, Ondo State, Nigeria

Abstract

A study was performed on twenty compounds of C-8-tert-butyl substituted 4-aryl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo [4,3-a]pyrimidin-5(4H)-one derivatives to formulate a mathematical linear equation that can be used to estimate the activity of new compounds as anti-enterovirus inhibitors. Genetic Function Algorithm technique was employed to generate six different models for the six different studied enteroviruses. The models were established to have coefficient of determination, cross validation coefficient, coefficient of determination for Y-randomization to be in cordial agreement with the recommended values. Furthermore, the built models were externally validated to have R2test to be 0.7565, 0.7399, 0.9353, 0.9084, 0.8631, and 0.7768 for Cox B1, Cox B3, PV3, HRV 14, HRV 21 and HRV71, respectively, which ascertained the prognostic power of the model. The applicability domain evaluation revealed that there were no outliers and influencing compounds in the built models since the warning limit was greater than the leverage values of the compounds. Due to the dependability, validity and stability of the built model, C-8-tert-butyl substituted 4-aryl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one can be improved as a potent enterovirus inhibitor.