Small molecules from Bacopa monneiri as potent inhibitors against Neurodegenerative disorders

Abstract

Alzheimers is characterized by the formation of senile plaques and fibril tangles. Several methodologies have been employed to treat the disease. Albeit engineered medications which are accessible for the treatment of Alzheimers, due to their numerous side-effects, it becomes imperative to formulate and synthesize novel drug candidates. Plants could be utilized as an alternative for these manufactured medications because of their low incidental effects in contrast with the engineered drugs. Bacopa monneiri (BM) is a therapeutic plant which is accounted for to be utilized to treat NDs. Therefore, in current study an in-silico approach was carried out to evaluate the pharmacological effect of BM. Molecular Docking was carried out to screen the active phytochemicals of BM which can act as potential drug candidates against amyloid-{beta} plaques. A total of 8 biologically active phytochemicals from BM were docked against p75NTR receptor. Based on molecular docking study it was observed that the phytocompounds Bacopasaponin D and Bacopasaponin G of BM significantly fits to the active site of p75NTR. Further Molecular Dynamics simulation study was performed to examine the stability of the binding of these phytochemicals with the selected targets. Our findings suggested that the phytocompounds Bacopasaponin D and Bacopasaponin G significantly binds with p75NTR and thus might have a potential to inhibit the natural binding activity of amyloid-b plaques and act as a potential anti-neurodegenerative drug.