Molecular Insights of 7‑Azaindole Drugs and Their Intercalation in the Confined Space of Montmorillonite.

ABSTRACT: Two derivatives of the group of 7-azaindoles, 1-benzyl-3-(piperidin-1-ylmethyl)-1H-pyrrolo [2,3-b] pyridine, and 1-benzyl-5-methoxy-3-(piperidin-1-ylmethyl)-1H-pyrrolo [2,3-b] pyridine as mono-oxalate salts are studied in this work as potential neuroprotective drugs for the treatment of Alzheimer's disease. Previously, we studied the use of a natural montmorillonite clay mineral as a candidate for a drug delivery system, finding that these drugs can be intercalated into the confined interlayer space of montmorillonite and subsequently released in a human medium for therapeutic use. However, some aspects of this study could not be explained. This work has studied this process at the atomic and molecular levels by using the Interface force field (FF). Initially, this methodolog

SUBMITTER: Borrego-Sanchez A 

PROVIDER: S-EPMC12713467 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature