AUTHOR=Lata Suman , Koli Pushpendra , Singh Sultan , Bhadoria Brijesh Kumar , Chand Umesh , Yadav Dinesh Kumar , Al-Shuwaili Thamer , Ren Yonglin 

TITLE=Proanthocyanidins isolated from the leaves of Ficus glomerata evaluated on the activities of rumen enzymes: in vitro and in silico studies

JOURNAL=Frontiers in Chemistry

VOLUME=12

YEAR=2024

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2024.1359049

DOI=10.3389/fchem.2024.1359049

ISSN=2296-2646

ABSTRACT=<p>Two new proanthocyanidins (2S:3S)-(−)-epicatechin-(4α→8)4-(2R:3R)-(+)-catechin (Compound 1) and (2R, 3R)-3-O-galloyl-(+)-catechin (4β→8)3-(2R, 3R)-3-O-galloyl-(+)-catechin (Compound 2) were isolated from <italic>Ficus glomerata</italic> and characterized by ultraviolet spectroscopy (UV), proton nuclear magnetic resonance (<sup>1</sup>H NMR), <sup>13</sup>C NMR, and heteronuclear multiple bond correlation . The bioactivity and drug scores of isolated compounds were predicted using OSIRIS property explorer applications with drug scores of 0.03 (compound 1) and 0.05 (compound 2). Predictive drug scores provided an indication of the compounds’ potential to demonstrate desired biological effects. Furthermore, the newly discovered proanthocyanidins tended to interact with protein due to their chemical structure and molecular conformation. With the aim of maintaining this focus, compounds 1 and 2 were subjected to <italic>in vitro</italic> testing against ruminal enzymes to further explore their potential impact. Both compounds showed significant inhibition activities (<italic>p &lt; 0.01</italic>) against glutamic oxaloacetic transaminase in both protozoa and bacterial fractions, with an effective concentration (EC<sub>50</sub>) of 12.30–18.20 mg/mL. The compounds also exhibited significant inhibition (<italic>p &lt; 0.01</italic>) of ruminal glutamic pyruvic transaminase activity, with EC<sub>50</sub> values ranging from 9.77 to 17.38 mg/mL. Furthermore, the inhibition was recorded in R-cellulase between EC<sub>50</sub> values of 15.85 and 23.99 mg/mL by both compounds. Additionally, both compounds led to a decrease in protease activity with increasing incubation time and concentration. In conclusion, the results indicate that these novel proanthocyanidins hold the potential to significantly impact rumen enzyme biology. Furthermore, their promising effects suggest that they could be further explored for drug development and other important applications.</p>