Molecular Modeling and In Vitro Study of Malodor Inhibition Using Thai Herbal Products

Eighty-one microbial odors were isolated and identified based on phenotypic characterization and 16S rRNA gene sequence similarity. The dominant microbial odors (Group C, 27 isolates) were classified as Staphylococcus hominis subsp. hominis DSM 20328T. The genome annotation of all representative microbial odors revealed that they consisted of malodor biosynthesis pathways; short-chain volatile fatty acids (VFAs) and thioalcohol (3-methyl-3-sulfanyl-hexan-1-ol, 3M3SH). Among them, 3M3SH was the most important malodor compound and its key enzyme was cystathionine beta-lyase. To screen the cystathionine beta-lyase inhibitors by docking with PyRx, three bioactive compounds from natural products [gallic acid (CID 370), 1-heneicosanol (CID 85014) and 2,6-dimethylheptadecane (CID 545603)] were predicted to be effective in binding with the target enzyme close to the synthetic inhibitor [N-(2-Hydrazinyl-2-oxoethyl)-3-(trifluoromethyl)benzamide (CID 16109340)]. The water extract of Terminalia catappa L. revealed the highest inhibitory effect against the growth of all microbial odor isolates. Hence, our study concludes that the bioactive compounds of T. catappa L. may be used as an appropriate natural source to develop the natural sport deodorant spray in the future.