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Paddy ( Oryza sativa ) yield is greatly influenced by the insidious presence of rice-mimicking weed, widely known as barnyard grass. This study explores the promising natural ACCase inhibitors that could enhance paddy yield by controlling weeds. A total of 2828 natural compounds were examined using diverse computational techniques. The results of this study depict that CNP0390839 (xanthoangelol) exhibited a better XP Gscore (−7.328 kcal/mol) and MM/GBSA score (−84.24 kcal/mol) than other investigated compounds. Importantly, ACCase-xanthoangelol complexes was thermodynamically stable with an RMSD value of ∼1.2 nm. Of note, 72% xanthoangelol resides in the  Angelica keiskei  plant root which exhibits 55% weed-inhibitory action. The  A. keiskei  plant mainly inhibits the hypocotyl (71.8 ± 5.4%) and root region (55.3 ± 4.7%) of weeds. Moreover, the existence of dihydroxyphenyl scaffold in xanthoangelol was also witnessed in literatures for weed inhibitory action. Overall, xanthoangelol might prove to be an effective ACCase herbicide in paddy weed management.

Bioherbicides for sustainable barnyard grass management in paddy field: an in-silico perspective