Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound’s orthorhombic crystallization in the P21212 space gr...

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Bibliographic Details
Main Authors: Ahmed H. Bakheit, Hamad M. Alkahtani
Format: Article
Language:English
Published: MDPI AG 2023-09-01
Series:Molecules
Subjects:
2-methoxy-4,6-diphenylnicotinonitrile
X-ray diffraction
orthorhombic crystal system
CH–π interaction
Hirshfeld surface
π–π stacking
Online Access:https://www.mdpi.com/1420-3049/28/19/6859

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