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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 (ΔG = -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. [ABSTRACT FROM AUTHOR]

Dicranella pseudosubulata Müll Hal. ex Gangulee is a moss species and a member of the Dicranaceae family, which is known to harbour many secondary metabolites of therapeutic importance. A gas chromatography-mass spectrometry (GC-MS) analysis of the methanolic extract of D. pseudosubulata was obtained to determine the metabolites of the moss. The chromatogram revealed 48 compounds, of which four compounds showed the highest concentrations, constituting 73.86% of all the bioactive chemicals detected. The compound d-Glucitol, 1-O-heptyl-showed the highest area percentage of 45.70 per cent. Other compounds with high concentrations are 9,12-Octadecadienoic acid (Z, Z)-, TMS derivative (13.35%); Palmitic acid, TMS derivative (9.46%) and Butanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester (5.35%). These metabolites were then examined for their drug-like characteristics using SwissADME and predicted for potential target proteins using SwissTargetPrediction tools. Molecular docking analyses with the most probable targets of d-Glucitol, 1-O-heptyl-;9,12-octadecadienoic acid; Palmitic acid, TMS derivative and Butanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester with Beta-glucocerebrosidase (GBA), Peroxisome proliferator-activated receptor gamma (PPARG), fatty acid binding protein (FABP4) and Thymidylate synthase (TYMS), respectively, showed thermodynamically favourable bindings. The target proteins have been reported to be associated with various ailments and their inhibition by these compounds is necessary to control and maintain cell growth in several cancers as well as in treating malaria and leishmania, obesity, lipidosis, kidney necrosis, liver carcinoma, insulin resistance etc. Some of the compounds have been reported to exhibit antimicrobial, antioxidant, and hepatoprotective activities. Thus, the finding suggests that D. pseudosubulata could serve as a potential therapeutic drug against various diseases. [ABSTRACT FROM AUTHOR]