Neurotransmitters: A Computational and bio mathematical approach at the time of COVID-19

Abstract

COVID-19 has already swept millions of lives and created the deep black cloud made up of negative emotions. Acanthus ilicifolius was used as Traditional Indian medicine (TIM) and Traditional Chinese medicine (TCM). The plants showed many clinical properties. Still, the neurological related functions and disorders are not well explored in this plant. Complex interplay of positive and negative emotions orchestrated by intricately associated neuronal circuits, neurotransmitters coupled with endocrinal in- fluence holds responsible for human behavior, considered as the root of human civilization, is currently facing existential crisis during COVID-19 pandemic. In the present study, an attempt was made to identify the interaction between A. ilicifolius natural compounds and Echinacoside as reference compounds were to study the neurotransmitters functions through biomathematical and computational method. Initially, in silico molecular docking was performed to identify the potent natural compounds against neurological disease. The results show among 8 natural compounds, 26.27-Di(nor)-cholest-5,7,23-trien-22-ol, 3-methoxymethoxy, Cholest-5-en-3-ol (3, Beta.)-, carbonochloridate, Cholesterol and Echinacoside exhibited maximum interaction with all the target proteins. Especially, Echinacoside exhibited the maximum interaction with (Serotonin) 5-hydroxytryptamine receptor 2A (-17.077), Sodium-dependent serotonin transporter (-15.810) and (Histamine) Histamine H2 receptor (-17.556). These two neurotransmitters act as a major concern related to the mental disorders and neurological functions. The natural compounds may potent inhibitor for neurological disorders.