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Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach

التفاصيل البيبلوغرافية
العنوان: Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach
المؤلفون: Manoj Kumar Chaudhary, Tarun Chaudhary, Bhawani Datt Joshi
المصدر: Bibechana, Vol 18, Iss 1 (2021)
بيانات النشر: Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University, 2021.
سنة النشر: 2021
المجموعة: LCC:Technology
LCC:Technology (General)
LCC:Science
مصطلحات موضوعية: Carisoprodol, Vibrational spectroscopy, Molecular docking, Technology, Technology (General), T1-995, Science
الوصف: The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the molecule has been inspected from the Atoms in a Molecule (AIM) approach which infers that there exists partial covalent H-bond in nature. The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue. The molecular docking analysis of the title molecule explores that the binding energy with the protein acetylcholinesterase is more than the protein epoxide hydrolase1. The nonlinear optical (NLO) behavior of the title molecule has been scrutinized which motivates that the potent use of the molecule as NLO material. BIBECHANA 18 (1) (2021) 48-57
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2091-0762
2382-5340
Relation: https://nepjol.info/index.php/BIBECHANA/article/view/29036; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340
URL الوصول: https://doaj.org/article/20b56ca5124e49c78f8be2259673fc89
رقم الأكسشن: edsdoj.20b56ca5124e49c78f8be2259673fc89
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:20910762
23825340