In silico screening of neurokinin receptor antagonists as a therapeutic strategy for neuroinflammation in Alzheimer’s disease

Document Type

News Article

Abstract

· This is the first study that involves the in silico screening of N Acetyl L Tryptophan (L-NAT) as an NK1R antagonist.

· The L-NAT was docked by XP (Extra Precision) mode while FDA-approved ligands were screened using HTVS (high throughput virtual screening), SP (Standard Precision), and XP mode.

· The XP docking studies of L-NAT and FDA-approved compounds like indacaterol, modafinil and alosetron showed good docking scores.

· Their MD showed brief interactions of the complex with an acceptable Root Mean Square Deviation for 100 ns. Their 2D interaction diagram depicted pi-pi stacking, pi-cation, hydrogen bonds, and water bridges with necessary amino acids.

· Additionally, good Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) scores were obtained for these ligands suggesting good binding free energy of the complex.

· These characteristics predicted the ability of L-NAT, indacaterol, modafinil, and alosetron as capable inhibitors of NK1R that could aid to curb neuroinflammation in conditions of AD for which further studies are warranted.

Publication Date

2022

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