Molecular docking analysis of timepidium with Acetylcholine and lumacaftor with GABA(A) activator

Warda Ali; Nisar A Shar

doi:10.6026/97320630015832

Molecular docking analysis of timepidium with Acetylcholine and lumacaftor with GABA(A) activator

Bioinformation. 2019 Dec 16;15(11):832-837. doi: 10.6026/97320630015832. eCollection 2019.

Authors

Warda Ali¹, Nisar A Shar¹

Affiliation

¹ Department of Biomedical Engineering, NED University of Engineering and Technology Karachi, Pakistan.

Abstract

Epilepsy is a chronic disorder characterized by disturbed tissue related molecular activity within the brain irrespective of age. The cause is very difficult to understand towards a suitable treatment. However, its symptoms like seizures are treated and suppressed by known medications. Moreover, the condition is linked with neuro-transmitters such as GABA (gamma amino butyric acid) and acetylcholine. Therefore, it is of interest to design and develop inhibitors for these targets. Hence, we describe the molecular binding features of timepidium with acetylcholine and lumacaftor with GABA(A) activator using molecular docking based geometric optimization and screening analysis for further consideration.

Keywords: Epilepsy; docking; electrostatic interaction; repurposing; scoring; seizures.