A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity
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Title
A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity
Authors
Keywords
Malonate-based quinoxaline, Crystal structure, COVID-19, DFT, In silico, molecular docking, Hirshfeld surface analysis (HSA), ADMET, PASS
Journal
Arabian Journal of Chemistry
Volume 15, Issue 2, Pages 103595
Publisher
Elsevier BV
Online
2021-11-28
DOI
10.1016/j.arabjc.2021.103595
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- Connecting With Patients—The Missing Links
- (2020) Lisa Sanders et al. JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION
- Clinical evidence does not support corticosteroid treatment for 2019-nCoV lung injury
- (2020) Clark D Russell et al. LANCET
- Efficacy and safety of tocilizumab in severe COVID-19 patients: a single-centre retrospective cohort study
- (2020) Corrado Campochiaro et al. European Journal of Internal Medicine
- Profiling COVID-19 pneumonia progressing into the cytokine storm syndrome: results from a single Italian Centre study on tocilizumab versus standard of care
- (2020) Luca Quartuccio et al. JOURNAL OF CLINICAL VIROLOGY
- Baricitinib therapy in COVID-19: A pilot study on safety and clinical impact
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- (2020) Pan Luo et al. JOURNAL OF MEDICAL VIROLOGY
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- (2020) Bhumi Shah et al. LIFE SCIENCES
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- Safety and efficacy of hydroxychloroquine in 152 outpatients with confirmed COVID-19: A pilot observational study
- (2020) Ozgur Sogut et al. AMERICAN JOURNAL OF EMERGENCY MEDICINE
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- (2019) Harun M. Patel et al. JOURNAL OF MOLECULAR STRUCTURE
- Discovery and evaluation of novel synthetic 5-alkyl-4-oxo-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1-carbox-amide derivatives as anti-inflammatory agents
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- Response of preantral follicles exposed to quinoxaline: A new compound with anticancer potential
- (2019) Denise Damasceno Guerreiro et al. RESEARCH IN VETERINARY SCIENCE
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- (2019) Walid Guerrab et al. JOURNAL OF MOLECULAR STRUCTURE
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- (2018) Alexey A. Lagunin et al. PLoS One
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- (2017) Seema Prasad et al. MOLECULAR CRYSTALS AND LIQUID CRYSTALS
- Computational platform Way2Drug: from the prediction of biological activity to drug repurposing
- (2017) D. S. Druzhilovskiy et al. RUSSIAN CHEMICAL BULLETIN
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