Spectroscopic identification, structural features, Hirshfeld surface analysis and molecular docking studies on stiripentol: An orphan antiepileptic drug

Abstract Epilepsy affects approximately 50 million individual worldwide but only 70% thereof are adequately controlled by the clinically used antiepileptic agents. The chemical structure of stiripentol (STP) is significantly different from any other marketed antiepileptic drug and it is approved as an add-on medication to control the childhood epilepsy. Detailed vibrational spectroscopic features of stiripentol aided by density functional theory (DFT) computations have been explored in the current study. Furthermore, the frontier molecular orbital (FMO) analysis, distribution of electric charges on the STP molecule and natural bond orbital (NBO) analysis were investigated using DFT computations. Also, Hirshfeld surface maps of STP and its 2D fingerprint plots were studied to gain insight into different patterns of its intermolecular interactions. Moreover, molecular docking simulations were conducted to manifest the probable binding pose of stiripentol to an anticonvulsant target protein.