International Journal For Multidisciplinary Research

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In-silico study of 30 phytochemicals targeted against the isoforms of Monoamine oxidase enzyme

Author(s) Ms. AYUSHI, Dr. Kunal Singh
Country India
Abstract Monoamine oxidase is one of the most important enzymes which metabolize the neurotransmitters. Dopamine, Norepinephrine and Serotonin are few such neurotransmitters. There are two isoforms of this enzyme namely, ‘Monoamine oxidase A’ and ‘Monoamine oxidase B’. Their sequences are 73% similar. Thus, these two isoforms of monoamine oxidase enzymes were chosen as the target proteins for this in-silico research. Then, 30 different ligands were collected from IMPPAT database to be docked against them, from those medicinal plants which are effective on our brain. After that, blind docking of all 30 ligands were performed against the monoamine oxidase enzymes using ‘CB-Dock’.‘Mahanimbine’ showed the best binding energy against both the isoforms of monoamine oxidase enzymes. ‘Laurotetanine’ and ‘Samaderine E’ also showed good binding energy against Monoamine oxidase A. ‘Ergosterol’ and ‘Stigmasterol’ also showed good binding energy against Monoamine oxidase B. Then these best ligands were again docked against monoamine oxidase enzymes using autodock. Docking analysis using Autodock also showed that ‘Mahanimbine’ exhibited the best binding energies against both the isoforms of monoamine oxidase enzymes. The combined MD simulation analyses of Samaderine E against Monoamine oxidase A confirmed, that the protein-ligand complex remained stable, compact, and structurally consistent over the 100 ns simulation period. In the end, all the 30 ligands were analysed for Lipinski’s rule of 5. Some ligands were found to beviolating from this rule, whereas, some other ligands were found to be perfectly following the Lipinski’s rule of 5.
Keywords Monoamine oxidase, Neurotransmitters , Ligands, MD silumation.
Field Biology > Medical / Physiology
Published In Volume 7, Issue 6, November-December 2025
Published On 2025-12-04
DOI https://doi.org/10.36948/ijfmr.2025.v07i06.62464
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E-ISSN 2582-2160
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