The search for safer and more therapeutically effective drugs is accelerating, giving medicinal plants an advantage as lead structure sources. The plant is Cynodon dactylon (L.) Pers., according to the current study, and it belongs to the Poaceae family. The current research focuses on comparing one major bioactive principle to a newly designed small drug-like molecule in silico (scaffold analogue). The goal of the study was to figure out how ligands/scaffold analogues work by looking at genetic links, cellular signalling, and the top ten diseases/disorders they were associated to. When compared to a naturally occurring ingredient, the scaffold analogue exhibited promising drug-like potential. These studies could help herbal medicines reach more people, propose new formulations for existing diseases or disorders, and pave the way for drug repurposing.