Computational exploration of a chlorinated tetrahydroisoquinoline: Geometry, reactivity, noncovalent interactions, and molecular docking evaluation

Computational exploration of a chlorinated tetrahydroisoquinoline: Geometry, reactivity, noncovalent interactions, and molecular docking evaluation

1-Substituted-1,2,3,4-tetrahydroisoquinolines (THIQs) have attracted significant attention as versatile scaffolds in medicinal chemistry, owing to their diverse biological activities and potential as synthetic intermediates. Herein, comprehensive density functional theory (DFT) calculations, topolog...

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Bibliographic Details
Main Authors: Mouslim Messali, Gaurav Jhaa, Awad A. Alrashdi, Han-seung Lee, Savaş Kaya, Abdelaziz Sabik, Murad M.A. Abualrejal, Hassane Lgaz
Format: Article
Language:English
Published: Elsevier 2025-08-01
Series:Results in Physics
Subjects:
Tetrahydroisoquinoline
Density functional theory
Noncovalent interaction
Chlorinated alkaloids
Natural Bond Orbital
Nonlinear optical
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379725002256
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