• Vankadoth Umakanth Naik
• P. Sivaranjani
• M. Koteswara Rao
• Alok Sachan
• A. Umamaheswari

Parkinson’s disease (PD), a progressive neurodegenerative disorder, is characterized by the loss of dopaminergic neurons, leading to motor and non-motor dysfunctions. The sodium-dependent noradrenaline transporter (SLC6A2), a critical protein responsible for norepinephrine reuptake, has gained attention as a promising drug target in PD management. This study investigates the molecular dynamics (MD) of a novel inhibitor, Lead1, in complex with SLC6A2 and compares its stability with a known inhibitor, Ibogamine. Simulations performed over 300 nanoseconds revealed enhanced stability and favorable binding interactions in the Lead1-SLC6A2 complex. Analysis of root mean square deviation (RMSD), root mean square fluctuation (RMSF), and hydrogen bond interactions demonstrated superior binding conformation and stability for Lead1. These findings highlight the potential of Lead1 as a novel therapeutic agent targeting SLC6A2 for PD treatment

Parkinson’s disease, Sodium-dependent noradrenaline transporter (SLC6A2), molecular dynamics simulations, inhibitor stability, Lead1, Ibogamine.

"Enhancing Stability: Molecular Dynamics Simulations of a Novel Inhibitor Targeting Sodium-Dependent Noradrenaline Transporter (SLC6A2) for Parkinson’s Disease Management", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.11, Issue 12, page no.f285-f289, December-2024, Available :http://www.jetir.org/papers/JETIR2412532.pdf

"Enhancing Stability: Molecular Dynamics Simulations of a Novel Inhibitor Targeting Sodium-Dependent Noradrenaline Transporter (SLC6A2) for Parkinson’s Disease Management", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.11, Issue 12, page no. ppf285-f289, December-2024, Available at : http://www.jetir.org/papers/JETIR2412532.pdf