In-vitro enzyme inhibition, kinetics, molecular docking and dynamics simulation approaches to decoding the mechanism of Ficus virens in cholinesterase inhibition
| Autor: | Hind Muteb Albadrani, Mohammed Alsaweed, Qazi Mohammad Sajid Jamal, Sharifa M. Alasiry, Sadaf Jahan, Munerah Hamed, Mehnaz Kamal, Md Tabish Rehman, Danish Iqbal |
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| Jazyk: | angličtina |
| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Journal of Taibah University for Science, Vol 18, Iss 1 (2024) |
| Druh dokumentu: | article |
| ISSN: | 16583655 1658-3655 |
| DOI: | 10.1080/16583655.2024.2403813 |
| Popis: | In the current study, we investigate the bioactive potentials and mode of action of Ficus virens bark (FVB) extract against cholinesterase enzymes, via in-vitro cell-free cholinesterase inhibition kinetics, molecular docking, ADMET and dynamic simulation. Our results illustrated that FVBM extract showed better DPPH-free radical scavenging activity (IC50 = 17.8 ± 0.46 µg/ml) and AChE inhibitory ability (IC50 = 37.2 ± 0.43 µg/ml). Kinetics study explored the mixed inhibition of AChE enzyme by FVBM extract. Furthermore, molecular docking demonstrates that compounds Diethyl Phthalate and Dinopol NOP present in FVBM extract have good ΔG: −8.6 kcal/mol and Ki; 2.01 × 106 M−1 for AChE enzyme than BuChE enzyme (ΔG: −7.6 and Ki: 3.72 × 105 M−1). A simulation study of 200 ns of best two hits and Tacrine confirms that these compounds remained inside the binding pocket of proteins and formed a stable protein-ligand complex via interacting with key residue. Further studies could provide a better understanding of the therapeutic potential of these promising compounds. |
| Databáze: | Directory of Open Access Journals |
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