Vol. 8, Issue 6 (2019)

Author(s):
Subrata Roy, Shoumini Chakravarty, Partha Talukdar and Soumendra Nath Talapatra

Abstract:
Bacopa monnieri Linn. is commonly known as Bramhi sak in Bengali and found in marshy area, traditionally used for the prevention of different neurological disorders especially Alzheimer’s disease (AD). An in silico study was detected receptor-ligand binding energy and interaction through molecular docking for phytocompounds present in B. monnieri on two receptors viz. Caspase-3 or CASP-3 and tau-protein kinase I or TPK I (PDB IDs: 3KJF and 1J1B) as causative agents for Alzheimer’s symptoms. The molecular docking was performed by using PyRx tool (Version 0.8) to know favourable binding affinity and energy. The molecular interaction was visualized through molecular graphics laboratory (MGL) tool (Version 1.5.6). The selected phytoconstituents (17 nos.) and 1 no. of synthetic medicine were used for present prediction. Present in silico study especially molecular docking revealed that favourable binding energy was observed for four phytoligands such as four phytoligands such as Bacopasaponin G obtained -9.6 Kcal/mol followed by Bacopaside III (-9.2 Kcal/mol), Bacopaside VI (9.2 Kcal/mol) and Silbinin (-9.1 Kcal/mol) respectively while Bacopasaponin N2 obtained -9.1 Kcal/mol followed by Bacopasaponin G (-8.8 Kcal/mol), Bacopaside X (-8.8 Kcal/mol) and Bacopaside VII (-8.7 Kcal/mol) respectively were obtained in comparison with Donepezil (-6.6 and -7.0 Kcal/mol) on CASP-3 and TPK I receptors. The predictions showed Bacopasaponin G and Bacopasaponin N2 individually or combinations could be suitable lead candidate(s) that can prevent AD. In conclusion, the binding was obtained near mouth of the active site, which may be due to suitable inhibition. It suggested in future to validate the present prediction with experimental assay.