Computational exploration of Aegle marmelos coumarins: DFT, molecular docking, and dynamics studies for...

Literature reviews indicate that Aegle marmelos exhibits significant anti-hypertensive activity. Therefore, the present study is focused on the isolation and identification of bioactive compounds responsible for this effect. Purification of the methanolic extract led to the isolation of marmelosin (1), xanthotoxol (2), and xanthotoxin (3). Spectroscopic analyses such as UV, FT-IR, EIMS, and ¹H-NMR were used to elucidate the structures of the compounds. Furthermore, computational studies were conducted to evaluate their anti-hypertensive potential, physicochemical profile, and drug-likeness. These included molecular docking, DFT, FMO, MESP, ADME, and molecular dynamics (MD) simulation of compound 1 against the Angiotensin II type 1 receptor (AT1R) to assess its binding affinity and complex stability.