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Molecular Docking Study of the Binding Interaction of Hydroxychloroquine, Dexamethasone and Other anti-inflammatory drugs with SARS-CoV-2 Protease and SARS-CoV-2 Spikes Glycoprotein

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Computational Molecular Bioscience 2021年第2期11卷 19-49页

作者： Kassim F. Adebambo Nadia Haji Department of Clinical Pharmaceutical and Biological Science University of Hertfordshire Hatfield England

Aims: The outbreak of the novel coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is still accountable for millions of deaths worldwide and declared as a global pandemic by the World Health Organisation. Despite efforts, there is still limited evidence available on a successful potent inhibitor with a low toxicity profile that can aid in the prevention and/or treatment of COVID-19. This study will focus on four main aspects: 1) screening 19 Food Drug and Administration (FDA) approved drugs using computational molecular docking;2) assessing drug toxicity profiles using biological data;3) recommending potential therapies against COVID-19 and 4) supplementing currently used therapies. Methods: 19 FDA approved drugs were investigated against the crystal structure of SARS-CoV-2 protease (6LU7) and SARS-CoV-2 glycoprotein (6VXX) using a computational molecular docking software, Molecular Operating Environment (MOE). Separately, on MOE, 6LU7 and 6VXX were loaded, prepared, and the binding pockets located. The drug’s canonical SMILES were imported, minimised, and docked on the prepared proteins using a search algorithm to establish the highest stability conformation. drugs were ranked depending on binding properties and biological data to assess safety;steric clashes and voids in the binding site were also analysed. Results and discussion: Out of the nineteen (19) FDA approved drugs, 18 inhibited 6LU7 and 13 inhibited 6VXX. High-ranked drugs based on binding properties for 6LU7 were hydroxychloroquine, dexamethasone, naproxen, etoricoxib, and ibuprofen. For 6VXX were hydroxychloroquine, celecoxib, etoricoxib, meloxicam, and parecoxib. Considering safety profile, the top 3 drugs in descending order for 6LU7 were etoricoxib, naproxen and dexamethasone and for 6VXX were etoricoxib, meloxicam, and parecoxib. Compared to the literature, the results were consistent for de

关键词： anti-inflammatory drugs COVID-19 FDA Approved drugs MOE Software SARS-CoV-2 Spike Glycoprotein

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The balance between efficient anti-inflammatory treatment and neuronal regeneration in the olfactory epithelium

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Neural Regeneration Research 2018年第10期13卷 1711-1714页

作者： Seo Young Chang Isaias Glezer Department of Biochemistry Escola Paulista de MedicinaUniversidade Federal de SAo Paulo

The sense of smell is important for human quality of life. This sophisticated sensorial system relies on the detection of odorant molecules that engage receptors expressed in the cilia of dedicated neurons that constitute the olfactory epithelium（OE）. Importantly, the OE is a highly active site of adult neurogenesis where short-lived neurons are efficiently replenished, even after massive neuronal cell loss. It is suggested that the degree of olfactory function recovery after OE injury may depend on the nature of the lesion（traumatic, chemical, infectious or inflammatory）, as well on the velocity of cellular regeneration. Topical steroidal anti-inflammatory drugs, such as glucocorticoids, are routinely prescribed for treating upper airway inflammatory conditions, such as chronic rhinosinusitis. While the therapeutic strategy aims to minimize the inflammatory damage and dysfunction to nasal air conduction, new evidences raise concerns if such drugs may impair neuronal regeneration in the OE. In consequence, new directions are necessary in terms of drug development or prescription, in order to preserve olfactory function through lifelong repeated episodes of chronic inflammation in the upper respiratory tract. Here we discuss mechanisms involved in glucocorticoid deleterious effects to OE regeneration and possible therapeutic alternatives considering relevant side effects.

关键词： anti-inflammatory drugs corticosteroids hyposmia inflammation rhinosinusitis olfactory epithelium sensory neurons cell proliferation

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Retinoprotective compounds,current efficacy,and future prospective

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Neural Regeneration Research 2023年第12期18卷 2619-2622页

作者： Rachele Marino Rebecca Sappington Marco Feligioni Laboratory of Neuronal Cell Signaling EBRI Rita Levi-Montalcini FoundationRomeItaly Department of Neurobiology and Anatomy Wake Forest School of MedicineAtrium Health Wake Forest Baptist Medical CenterWinston-SalemNCUSA Department of Ophthalmology Wake Forest School of MedicineWinston-SalemNCUSA Department of Neurorehabilitation Sciences Casa di Cura IgeaMilanItaly

Retinal dysfunction is the most common cause of vision loss in several retinal *** has been estimated a great increase in these pathologies that are becoming more globally widespread and numerous over time,also supported by the life expectancy *** different types of retinopathies,we can account some that share causes,symptoms,and treatment including diabetic retinopathy,age-related macular degeneration,glaucoma,and retinitis *** changes,environmental factors,and genetic predisposition might be some of the main causes that drive retinal tissue to chronic inflammation and neurodegeneration in these *** treatments available on the market contain compounds that efficiently ameliorate some of the important clinical features of these pathologies like stabilization of the intraocular pressure,reduction of eye inflammation,control of eye oxidative stress which are considered the major molecular mechanisms related to retinal ***,the most commonly used drugs are antiinflammatories,such as corticosteroids,antioxidant,hypotonic molecules and natural neuroprotective ***,these drugs,which are fundamental to treating disease symptoms,are not capable to cure the pathologies and so they are not life-changing for *** review provided an overview of current treatments on the market,but more interestingly,wants to be a quick window on the new treatments that are now in clinical ***,it has been here highlighted that the recent technical enhancement of the investigation methods to identify the various retinopathies causes might be used as a sort of“precise medicine”approach to tailor the identification of molecular pathways involved and potentially study a dedicated treatment for each *** approach includes the use of cutting-edge technologies like gene therapy and metabolomics.

关键词： age-related macular degeneration anti-inflammatory drugs antioxidants diabetic retinopathy glaucoma neuroprotective compounds retinitis pigmentosa retinopathies vision loss

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Discovery of 15-Lipoxygenase Activators as for anti-inflammation Therapy

Discovery of 15-Lipoxygenase Activators as for Anti-inflamma...

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第八届全国化学生物学学术会议

作者： Hu Meng Christopher L.McClendon Ziwei Dai Kenan Li Ying Liu Luhua Lai BNLMS State Key Laboratory for Structural Chemistry of Unstable and Stable SpeciesCollege of Chemistry and Molecular Engineering& Center for Quantitative BiologyPeking University Skaggs School of Pharmacy and Pharmaceutical Sciences University of California San Diego

＜正＞Most studies of drug discovery today are focused on developing small-molecule inhibitors and only small number of enzyme activators has been ***, finding allosteric activators is a promising and important strate... 详细信息

关键词： Activator Allosteric 15-Lipoxygenase anti-inflammatory drugs

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