Prediction of Atropine from Amethyst Fruit (Datura metel L.) as Respiratory Analeptic for Apnea Prematuritas

Abstract

Atropine, a well-known anticholinergic compound derived from Datura metel L., has been computationally predicted for its potential role as a respiratory analeptic, particularly in the management of apnea prematurity. Using the SMILES structure obtained from PubChem and analyzed via PASS Online, the prediction results demonstrated a high probability of activity (Pa = 0.859) and a low probability of inactivity (Pi = 0.005). These findings strongly suggest atropine's ability to stimulate respiration, likely through its antagonistic effect on muscarinic acetylcholine receptors (mAChRs), particularly in the central nervous system. The pharmacological profile of atropine indicates its role in increasing respiratory drive, reducing apnea episodes, and enhancing bronchodilation. Compared to conventional respiratory analeptics, atropine offers a distinct mechanism through cholinergic modulation, making it a promising candidate for further investigation. The computed molecular descriptors, including IUPAC Name, InChI, InChIKey, and SMILES, provide critical structural information supporting its potential bioactivity.