Fishing the Targets of Bioactive Compounds from Psidium guajava L. Leaves in the Context of Diabetes

Psidium guajava L. (guava) leaves have demonstrated their in vitro and in vivo effect against diabetes mellitus (DM). However, there is a lack of literature concerning the effect of the individual phenolic compounds present in the leaves in DM disease. The aim of the present work was to identify the individual compounds in Spanish guava leaves and their potential contribution to the observed anti-diabetic effect. Seventy-three phenolic compounds were identified from an 80% ethanol extract of guava leaves by high performance liquid chromatography coupled to electrospray ionization and quadrupole time-of-flight mass spectrometry. The potential anti-diabetic activity of each compound was evaluated with the DIA-DB web server that uses a docking and molecular shape similarity approach. The DIA-DB web server revealed that aldose reductase was the target protein with heterogeneous affinity for compounds naringenin, avicularin, guaijaverin, quercetin, ellagic acid, morin, catechin and guavinoside C. Naringenin exhibited the highest number of interactions with target proteins dipeptidyl peptidase-4, hydroxysteroid 11-beta dehydrogenase 1, aldose reductase and peroxisome proliferator-activated receptor. Compounds catechin, quercetin and naringenin displayed similarities with the known antidiabetic drug tolrestat. In conclusion, the computational workflow showed that guava leaves contain several compounds acting in the DM mechanism by interacting with specific DM protein targets.

Spanish Government CTQ2017-87974-R

Supercomputing infrastructure of Poznan Supercomputing Center

European Commission

Spanish Ministry of Economy and Competitiveness - MCIN/AEI RTI2018-099835-A-I00

Supercomputing infrastructure of the NLHPC

Supercomputer center of UiT-the Arctic University of Norway ECM-02