Docking studies of the secondary metabolites of mimosa pudica as potential inhibitors of monoamine oxidase a for alleviating depression

Date of Completion


Document Type


Degree Name

Bachelor of Science in Biochemistry


Docking Studies, Secondary Metabolites, Makahiya Plant, Mimosa pudica, Antidepressant-like Effect, Monoamine Oxidase A (MAOA)


Mimosa pudica is one abundant plant and natively seen in tropical countries such as the Philippines. This study was done with a purpose of identifying the secondary metabolites of Mimosa pudica which are responsible for the potential inhibition of the monoamine oxidase a. This was done by using PubChem and RCSB-PDB to collect the structures of secondary metabolites found in Mimosa pudica and the structure of monoamine oxidase A, respectively. UCSF chimera was used to prepare the obtained structures which was then subjected to AutoDock vina to dock the secondary metabolites with the enzyme and binding affinity and poses were obtained. The reference compounds were isocarboxazid and phenelzine whose known binding affinities are -7.11 kcal/mol and -5.63 kcal/mol, respectively. The top 5 secondary metabolite based on binding affinity are as follows in descending order: bufadienolide, vitexin, isovitexin, 2"-O-alpha-L-rhamnosyl-6-Cfucosyl-luteolin, cassiaoccidentalin B, and mimosinic acid, which yielded the following binding affinities -14.4 kcal/mol, -8.4 kcal/mol, -8.2 kcal/mol, -8.0 kcal/mol, -7.9kcal/mol, and -6.1 kcal/mol, respectively. They were then subjected to SwissADME for in silico bioavailability studies, to PASS Online for in silico toxicity studies, and to Biovia Discovery Studio for visualization. All of the compounds showed unfavorable SwissADME results and for this reason, they were modified via derivatization, and were resubjected to all docking procedures, SwissADME, PASS Online, Biovia Discovery Studio. Cassiaoccidentalin B’s modification did not yield any suitable result that will lead to a BBB permeate, therefore, did not pushed through for further studies. Bioavailability score and TPSA values of all secondary metabolite were known to be in the acceptable range. The gathered data suggests that secondary metabolites coming from Mimosa pudica might possess a potential characteristic to inhibit monoamine oxidase a. The results after derivatization showed that bufadienolide and vitexin has a binding affinity of -8.8 kcal/mol, isovitexin with -8.6kcal/mol, and orientin with -8.4 kcal/mol. The derivative that exhibited the best result is 2"-O-alpha-L-Rhamnosyl6-C-fucosyl-luteolin. It exhibited a good binding affinity of -9.9 kcal/mol, followed by with improved bioavailability through SWISS ADME and low toxicity through PASS Online.

First Advisor

Margel C. Bonifacio

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