Elucidation of drug-like properties in metabolites of Curcuma angustifolia Roxb.

The plant, Curcuma angustifolia Roxb., belonging to the family Zingiberaceae was subjected to a pot experiment to study the effects of arbuscular mycorrhizal fungi (AMF) on its metabolome. The experiment consisted of two treatments: Mycorrhizal (M), C. angustifolia plants inoculated with a consortium of AMF and non-mycorrhizal control plants (NM), plants not inoculated with AMF. GC-MS analyses revealed that AMF colonization modulated the composition and concentration of metabolites in different plant parts, leaves, rhizomes and roots as compared to their respective NM counterparts. However, n-hexadecanoic acid, 5-Hydroxymethylfurfural, 9, 12-octadecadienoic acid and terpineol were observed in all the parts in higher percentages. Cis-vaccenic acid was found in the highest concentration in rhizomes while roots showed a high concentration of coronarin E. These metabolites were found to possess good characteristics of being therapeutic drugs and their predicted targets are involved in different diseases such as obesity, diabetes mellitus, hypertension, cancers, etc. They also have many structurally similar compounds to the metabolites which are active against various protein targets involved in different diseases. Among them, terpineol has the Androgen receptor (AR) as the highest probable target whose roles have been reported in several cancers, especially prostate cancer. AR showed a thermodynamically favourable binding affinity with terpineol (Delta G =-6.2 kcal/mol). Similarly, other metabolites also showed binding affinities with their predicted targets. Thus, in the study, we report various metabolites of C. angustifolia and their potential characteristic drug-like properties, which may serve as a green alternative for better health care to mankind.