دورية أكاديمية
Synthesis, crystal structure investigation, Hirshfeld and DFT studies of newly synthesized dihydroisoquinoline derivatives
| العنوان: | Synthesis, crystal structure investigation, Hirshfeld and DFT studies of newly synthesized dihydroisoquinoline derivatives |
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| المؤلفون: | Youness El Bakri, Shaaban K. Mohamed, Atazaz Ahsin, Subramani Karthikeyan, Suzan Abuelhassan, Abdu E. Abdel-Rahman, Islam S. Marae, Etify A. Bakhite, Joel T. Mague, Rashad Al-Salahi |
| المصدر: | Arabian Journal of Chemistry, Vol 16, Iss 11, Pp 105294- (2023) |
| بيانات النشر: | Elsevier, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | Dihydroisoquinoline, Crystal structure, NBO, NLO, Molecular docking, ADMET, Chemistry, QD1-999 |
| الوصف: | Isoquinoline and its derivatives, which constitute an important category of heterocyclic compounds and are found in a variety of naturally occurring alkaloids, serve a variety of biological purposes such as a potent agonist for human melatonin receptors 1. This research was conducted in an attempt to develop new dihydroisoquinoline molecules (III and IV). Single-crystal X-ray crystallography study validated their structures. The Hirshfeld surface analysis identifies intermolecular interactions by using a 2-D fingerprint map to recognize each type's relative contribution H⋅⋅⋅H connections are discovered to be dominating. The interaction energies between chemical pairs in crystal structures were found using an energy framework analysis. The DFT investigation demonstrates the electronic stability and reactivity of the compounds using the HOMO-LUMO and global reactivity descriptors, indicating that IV has higher chemical reactivity than III. The derived polarizability (αo) and hyperpolarizability (βo) values were used to calculate the optical and nonlinear optical characteristics of III and IV. The IV's significant βo value (488.94 au) indicates that it has good optical and NLO qualities. Molecular docking simulation using human melatonin receptors 1 was used to better understand the binding interaction mechanism of the title compounds. In addition, ADMET evaluations were performed to establish the therapeutic potential of III and IV. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1878-5352 42282470 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S1878535223007566; https://doaj.org/toc/1878-5352 |
| DOI: | 10.1016/j.arabjc.2023.105294 |
| URL الوصول: | https://doaj.org/article/42282470c0d74d47a9554faffdabe618 |
| رقم الأكسشن: | edsdoj.42282470c0d74d47a9554faffdabe618 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 18785352 42282470 |
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| DOI: | 10.1016/j.arabjc.2023.105294 |