Future anti-Sleep Disorders agents: In silico virtual screening, Drug likness, ADMET and molecular docking and dynamics

Abstract

The problem with sleep disorders is that they are frequent, often severe, and obstruct the patient's recovery and quality of life. Therefore, it is extremely important to identify new anti-Sleep Disorders agents. The objective of this research was to identify potent anti-sleep disorders agents using screening that combined molecular docking, dynamics. As part of this study, we have screened 20 compounds of Cannabis sativa L plants against orexin. Drug-like filters and ADMET analysis were used to refine the selected molecules. Based on the results of drug like and ADMET, we use the docking tools aids to visualizing and analysing protein-ligand complexes at the atomic level. In the end, two hits were chosen for molecular dynamics simulation. Results showed that two hits had potent inhibitory activity and excellent ADMET characteristics, and they might be used as new leads for the development of potent anti-sleep drugs. MD simulation study is applied for these two hits during 50 ns. As a result of these in-silico experiments, there is a strong basis for further investigation into their anti-Sleep properties.