Research articles
ScienceAsia 50 (2024):ID 2024023 1-11 |doi:
10.2306/scienceasia1513-1874.2024.023
Computational identification of human targets of mitragynine-the main active compound of Mitragyna speciosa
Nipitpon Jaroenkit, Sirawit Ittisoponpisan*
ABSTRACT: Even though several studies have been conducted in attempts to find the potential medical applications of
kratom (Mitragyna speciosa) extracts, the molecular understanding of its main active substance, mitragynine, remains to
be further elucidated. In this study, we used bioinformatic approaches to identify putative protein targets of mitragynine
and their binding associations. Human targets of mitragynine were identified using 2 methods: protein and drug
similarity approaches. First, 155 homologous proteins of delta-opioid receptor were obtained through a BLASTP
search. Second, 12 drugs similar to mitragynine were identified, many of which are used for treating hypertension
and cognitive and psychotic disorders. From both approaches, the protein targets with available 3D structures were
verified using docking simulations. Out of 48 candidates (39 from BLASTP search and 9 from drug similarity approach),
10 are known in the literature while the rest require further in vitro investigation. Examples of these targets are
orexin/hypocretin receptor type 1, 5-hydroxytryptamine receptor 1B, and orexin receptor type 2, which had very strong
predicted binding affinity of ?9.3, ?9.2, and ?9.0 kcal/mol, respectively. Moreover, docking simulations suggest that
mitragynine may replace commercial drugs in most of the receptor binding pockets, highlighting its potential application
in drug repositioning. This in silico study provides insights into the molecular mechanism of mitragynine, which can
help inform clinical researchers in developing safe and effective medical applications of kratom.
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Center for Genomics and Bioinformatics Research, Division of Biological Science, Faculty of Science,
Prince of Songkla University, Songkhla Thailand 90110 |
* Corresponding author, E-mail: sirawit.i@psu.ac.th
Received 29 Aug 2022, Accepted 14 Jan 2024
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