Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach

• Geometry optimization and conformational studies of frovatriptan have been performed. • Local and global reactivity descriptors of frovatriptan have been studied. • NBO analysis has been performed to check the stability of frovatriptan. • NLO and thermodynamical properties of frovatriptan have been examined. • Drug likeness and docking analysis with selected targets have been carried out. Molecular stability, fundamental chemical reactive sites, global reactivity descriptors in frovatriptan molecule have been investigated by using computational evaluation and molecular docking approach. The density functional theory has been employed with standard functional B3LYP/6–311++G(d,p). The possible minimum energy structure has been predicted by implementing one-dimensional potential energy surface (PES) scan. The charge delocalization for stability of the molecule with natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) surface analysis to observe the active region for further chemical reaction with surrounding species have been performed. The chemical reactivity and hardness of the molecule in terms of HOMO-LUMO energy gap (ΔE L-H ) have been implemented in terms of reactivity parameters. The potential use of frovatriptan as non-linear optical (NLO) material and its thermodynamical studies have also been performed. Moreover, the molecular docking with a predicted target has been performed to check the binding interaction as well as sites of the molecule.