Pharmacoinformatics based screening discovers swertianolin from Lavandula angustifolia as a novel neuromodulator targeting epilepsy, depression, and anxiety

• DOI: 10.1016/j.sajb.2022.06.054
• Publication Date: 2022-07-08T13:43:17Z
• Authors: Shashank M Patil; Khalid Awadh Al-M...; Nagma Firdose; Ramith Ramu; Reshma Mary Martiz; Ashwini P
• Keywords: Docking (animal)

In the present study, we evaluate pharmacological significance of phytoconstituents derived from Lavandula angustifolia with respect to anticonvulsant, antidepressant, and anxiolytic activities using in silico approach against human GABAAR-beta3 receptor, serotonin transporter, potassium channel KCSA-FAB, respectively. Through performed molecular docking simulations, dynamics binding free energy calculations, ADMET analysis. context, swertianolin, a xanthone heterocyclic compound proved be an efficient agonist inhibitor both KCSA-FAB. During simulation, swertianolin showed lower affinities compared all three standard drug controls (methaqualone, paroxetine, diazepam) used. It also its stability remain pocket induce action for extended period time control drugs. Binding calculations reveal that complex was stronger than respective target proteins. addition, analysis predicted zero toxic activity no negative effect on body metabolism. Therefore, being site-specific, functionally stable, null effects metabolism, could better neuromodulator near future.