☆ 4.6 Article

Structural elucidation, Hirshfeld surface analysis and quantum mechanical study of para-nitro benzylidene methyl arjunolate

JOURNAL OF MOLECULAR STRUCTURE (2011)

期刊

JOURNAL OF MOLECULAR STRUCTURE

卷 1000, 期 1-3, 页码 120-126

出版社

ELSEVIER

DOI: 10.1016/j.molstruc.2011.06.003

关键词

Arjunolic acid derivative; Crystal structure; Hirshfeld surface; Fingerprint plot; DFT studies; HOMO-LUMO energies

类别

Chemistry, Physical

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摘要

A benzylidene derivative of arjunolic acid, namely, para-nitro benzylidene methyl arjunolate (3) have been synthesized and characterized by X-ray structural studies and the electronic structure was calculated at the DFT level with a detailed analysis of Hirshfeld surface and fingerprint plot facilitating a comparison of intermolecular interactions. The crystal packing of (3) exhibits intermolecular O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds forming linear chains propagating parallel to [1 0 0] and [0 1 0] directions, respectively, which are further linked through C-H center dot center dot center dot pi (arene) bonds to generate two-dimensional framework. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that more than two-thirds of the close contacts are associated with weak interactions. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine molecular shapes. The large HOMO-LUMO energy gap indicates a high kinetic stability for the title compound (3). (C) 2011 Elsevier B.V. All rights reserved.

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Article Chemistry, Physical

Design, development and characterization of the Apremilast and Indomethacin coamorphous system

Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra

Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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