English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

In this investigation, our aim was to get more insight on the geometry optimization, structural properties and molecular interaction of anatoxin-a, a naturally occurring potent neurotoxin. The geometry of the anatoxin-a was fully optimized in terms of density functional theory Gaussian 09. Calculations for structural parameters viz. total energy, dipole moment, electro-negativity, chemical hardness, chemical softness, electronic chemical potential and electrophilic index of optimized geometries has been carried out. The energy difference between HOMO-LUMO was found to be -4.89 eV. Furthermore, the molecular docking of anatoxin-a with nicotinic acetylcholine receptor (nAChR) was performed in order to find the molecular interaction involved in the inhibition process of nicotinic acetylcholine receptor by anatoxin-a by using Glide 5.9. Our results clearly indicates that anatoxin-a bind to the A-chain of nAChR with hydrophobic interactions between anatoxin-a and Phe214, Tyr277 and Thr281 residues of protein with bond length 1.97, 1.96 and 2.04 A, respectively. The glide energy and docking score were found to be -18.242 and -4.567, respectively.       Key words: Anatoxin-a, Neurotoxin, Acetylcholine, Gaussian 09, molecular docking, glide.

Structural optimization and docking studies of anatoxin-a: A potent neurotoxin