Selected phytochemicals as potent acetylcholinesterase inhibitors: An in silico prediction DOI Creative Commons
Ram Lal Shrestha, Prabhat Neupane, Sujan Dhital

и другие.

Journal of the Serbian Chemical Society, Год журнала: 2024, Номер 00, С. 65 - 65

Опубликована: Янв. 1, 2024

In recent times, there has been a notable increase in the prevalence of Alzheimer?s disease. The disease could be managed through inhibition acetylcholinesterase, an enzyme associated with degradation acetylcholine. Plants have used to treat neurogenerative diseases and their phytochemicals act as acetylcholinesterase inhibitors, impeding protein?s catalytic activity. This study includes computational assessment phytocompounds potent inhibitors enzyme. molecular docking calculations revealed binding affinities -50.651 kJ/mol, -49.446 - 48.400 -47.977 -47.839 -47.417 kJ/mol for allanxanthone B, stigmasterol, 5'-O-methyl dioncophylline D, ismailin, wistin C2, respectively indicating firm these molecules receptor. Donepezil (a native FDA-approved drug) exhibited affinity -46.789 which was significantly lower than that proposed phytochemicals. hit candidates demonstrated good stability complex protein, showing smooth RMSD ligands below 6 ? from 200 ns dynamics simulation. thermodynamic MMPBSA method indicated sustained spontaneity feasibility adducts. Thus, remedies after experimental verification safety efficacy.

Язык: Английский

Synthesis, characterization, anticancer activity, molecular docking and DFT calculation of 3-acetylcoumarin thiosemicarbazones and Schiff’s bases DOI Creative Commons

Anand Kumar Yadav,

Neeta Singh,

Manoj Silwal

и другие.

Results in Chemistry, Год журнала: 2024, Номер unknown, С. 101794 - 101794

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

4
Inhibitory effects of phytochemicals of spices on human monoamine oxidase B through molecular docking, molecular dynamics simulation, and DFT study DOI Creative Commons

Ram Lal Swagat Shrestha,

Prabhat Neupane, Sujan Dhital

и другие.

Discover Chemistry., Год журнала: 2025, Номер 2(1)

Опубликована: Март 18, 2025

Язык: Английский

Процитировано

0
Selected phytochemicals as potent acetylcholinesterase inhibitors: An in silico prediction DOI Creative Commons
Ram Lal Shrestha, Prabhat Neupane, Sujan Dhital

и другие.

Journal of the Serbian Chemical Society, Год журнала: 2024, Номер 00, С. 65 - 65

Опубликована: Янв. 1, 2024

In recent times, there has been a notable increase in the prevalence of Alzheimer?s disease. The disease could be managed through inhibition acetylcholinesterase, an enzyme associated with degradation acetylcholine. Plants have used to treat neurogenerative diseases and their phytochemicals act as acetylcholinesterase inhibitors, impeding protein?s catalytic activity. This study includes computational assessment phytocompounds potent inhibitors enzyme. molecular docking calculations revealed binding affinities -50.651 kJ/mol, -49.446 - 48.400 -47.977 -47.839 -47.417 kJ/mol for allanxanthone B, stigmasterol, 5'-O-methyl dioncophylline D, ismailin, wistin C2, respectively indicating firm these molecules receptor. Donepezil (a native FDA-approved drug) exhibited affinity -46.789 which was significantly lower than that proposed phytochemicals. hit candidates demonstrated good stability complex protein, showing smooth RMSD ligands below 6 ? from 200 ns dynamics simulation. thermodynamic MMPBSA method indicated sustained spontaneity feasibility adducts. Thus, remedies after experimental verification safety efficacy.

Язык: Английский

Процитировано

0