Cerebroprotective Potential of Andrographolide Nanoparticles: In silico and In vivo Investigations.

Ischemic stroke remains the leading cause of death and disability, while the main mechanisms of dominant neurological damage in stroke contain oxidative stress and inflammation. Docking studies revealed a binding energy of - 6.1 kcal/mol for AG, while the co-crystallized ligand (CCl) exhibited a binding energy of - 7.3 kcal/mol with NOS. AG demonstrated favourable hydrogen bond interactions with amino acids ASN A:354 and ARG A:388 and hydrophobic interactions with GLU A:377. Molecular dynamics simulations throughout 100 ns indicated a binding affinity of - 27.65±2.88 kcal/mol for AG, compared to - 18.01±4.02 kcal/mol for CCl. These findings suggest that AG possesses a superior binding affinity for NOS compared to CCl, thus complementing the stability of NOS at the docked site.AG has limited applications owing to its low bioavailability, poor water solubility, and high chemical and metabolic instability.The fabrication method was employed in the preparation of AGNP, SEM analysis confirmed spherical shape with size in 19.4±5 nm and investigated the neuroprotective effect in cerebral stroke rats induced by 30 min of carotid artery occlusion followed by 4 hr reperfusion, evaluated by infarction size, ROS/RNS

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