Abstract

Background: A 3D-QSAR model of K_ATP channel activation by benzopyran derivatives has been developed using molecular field alignment method. The model based on pED50 values required for myorelaxant activity by 4, 6 disubstituted benzopyrans has been explored.

Discussion: The results are critically discussed based on molecular field of the structures and their alignment with the most potent compound of the series, i.e. Cromakalim. The model had an R² of 0.99 and the training set of 25 compounds. A Leave-Many-Out (LMO) cross-validated value (Q²) of 0.496 with RMSE_Training of 0.020 indicated that the model had optimum predictive ability on structurally diverse 4, 6 di-substituted benzopyrans.

Conclusion: The developed model and the participating molecular field suggest the potential of replacement groups of 4, 6 di-substituted benzopyrans for structural optimization for the enhancement of biological activity.

Keywords: KATP channel activation, field based 3D-QSAR, 4, 6 di-substituted benzopyran derivatives.

Graphical Abstract