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Molecular docking and dynamics simulation approach of Camellia sinensis leaf extract derived compounds as potential cholinesterase inhibitors.
Hosen, Md Eram; Rahman, Md Sojiur; Faruqe, Md Omar; Khalekuzzaman, Md; Islam, Md Asadul; Acharjee, Uzzal Kumar; Zaman, Rashed.
Afiliación
  • Hosen ME; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Rahman MS; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Faruqe MO; Department of Computer Science and Engineering, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Khalekuzzaman M; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Islam MA; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Acharjee UK; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
  • Zaman R; Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205 Bangladesh.
In Silico Pharmacol ; 11(1): 14, 2023.
Article en En | MEDLINE | ID: mdl-37255739
The tea plant (Camellia sinensis) belongs to the family Theaceae and contains many phytochemicals that are effective against various diseases, including neurodegenerative disorders. In this study, we aimed to characterize the phytochemicals present in the methanolic and n-hexane leaf extracts of C. sinensis using GC-MS, FTIR, and UV-visible analysis. We detected a total of 19 compounds of different chemical classes. We also performed molecular docking studies using the GC-MS detected phytochemicals, targeting acetylcholinesterase (AChE, PBD ID: 4BDT) and butyrylcholinesterase (BChE, PDB ID: 6QAB), which are responsible for the breakdown of the neurotransmitter acetylcholine (ACh). This breakdown leads to dementia and cognitive decline in Alzheimer's patients. The compounds Ergosta-7,22-dien-3-ol, (3.beta.,5.alpha.,22E)- and Benzene, 1,3-bis(1,1-dimethylethyl) showed better binding affinity against AChE, while dl-.alpha.-Tocopherol and Ergosta-7,22-dien-3-ol, (3.beta.,5.alpha.,22E)- showed better binding affinity against BChE. We determined the stability and rigidity of these best docked complexes through molecular dynamics simulation for a period of 100 ns. All complexes showed stability in terms of SASA, Rg, and hydrogen bonds, but some variations were found in the RMSD values. Our ADMET analysis revealed that all lead compounds are non-toxic. Therefore, these compounds could be potential inhibitors of AChE and BChE.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: In Silico Pharmacol Año: 2023 Tipo del documento: Article Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
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PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: In Silico Pharmacol Año: 2023 Tipo del documento: Article Pais de publicación: Alemania