Molecular Docking Analysis Of P2x Receptor Antagonists: Insights Into Neurological Pain Modulation

Abstract

Background: Because of its complex etiology and persistence independent of traditional therapy, deafferentation pain is regarded as among an utmost difficult type of persistent pain. Transmission of pain signals across central and peripheral nerve systems depends critically on P2X receptors, a type of Ion channels activated by ATP. The increasing attention on these receptors has underlined their possible therapeutic target value. Particularly P2X receptor antagonists provide interesting means to interfere with the nociceptive channels causing neuropathic pain.

Aim: This work investigates how antagonists interact with P2X receptor subtypes using molecular docking techniques. Investigating structural dynamics and interaction processes at the molecular level is meant to help to produce more selective and strong medicinal medicines.

Docking studies found notable binding interactions between certain antagonists and important residues within P2X3 and P2X7 receptors. Mostly in the ATP-binding pockets, these interactions produced structural changes that reduce receptor activity. Notably, P2X7 antagonists revealed high binding affinities, underlining their analgesic potential.

Conclusion: Overall, results of the docking simulations confirm the possibility of P2X receptor antagonists in neuropathic pain treatment. The structural insights revealed from this study open the path for the creation of next-generation antagonists with better effectiveness and specificity.