دورية أكاديمية
Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR.
| العنوان: | Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR. |
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| المؤلفون: | Mohamed SK; Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, England., Siddique SA; Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, Pakistan., Karthikeyan S; Centre for Healthcare Advancement, Innovation and Research, Vellore Institute of Technology University, Chennai Campus, Chennai, Tamil Nadu, India., Ahmed EA; Department of Chemistry, Faculty of Science, Sohag University, Sohag, Egypt., Omran OA; Department of Chemistry, Faculty of Science, Sohag University, Sohag, Egypt., Mague JT; Department of Chemistry, Tulane University, New Orleans, LA, USA., Al-Salahi R; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia., El Bakri Y; Department of Theoretical and Applied Chemistry, South Ural State University, Chelyabinsk, Russian Federation. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Feb 22, pp. 1-19. Date of Electronic Publication: 2024 Feb 22. |
| Publication Model: | Ahead of Print |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مستخلص: | Quinoxaline represents one of the most important classes of heterocyclic compounds, which have exhibited a wide range of biological activities and industrial importance in many different fields. In this regard, we have synthetized two new quinoxaline derivatives. Their structures were confirmed by single-crystal X-ray analysis. The compounds show potent activity against adenosine receptors A2AAR based on structural activity relationship studies. Further molecular docking, molecular dynamics, ADMET analysis, and DFT (density functional theory) calculations were performed to understand the titled compound's future drug candidacy. DFT computations confirmed the good stability of the synthesized compounds, as evidenced by the optimized molecular geometry, HOMO-LUMO energy gap, and intermolecular interactions. NBO analysis confirmed intermolecular interactions mediated by lone pair, bonding, and anti-bonding orbitals. All DFT findings were consistent with experimental results, indicating that the synthesized molecules are highly stable. These findings suggest that the synthesized compounds are promising candidates for further development as drugs for the treatment of A2AAR-related diseases.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: ADMET; NBO analysis; NLO; Quinoxaline; density functional theory; molecular docking and dynamics simulation |
| تواريخ الأحداث: | Date Created: 20240222 Latest Revision: 20240222 |
| رمز التحديث: | 20240222 |
| DOI: | 10.1080/07391102.2024.2314268 |
| PMID: | 38385483 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2024.2314268 |