Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor Against SARS-CoV-2: A Computational Study DOI Creative Commons
Pooja Yadav, Papia Chowdhury

Research Square (Research Square), Journal Year: 2021, Volume and Issue: unknown

Published: June 21, 2021

Abstract The virus SARS-CoV-2 has created a situation of global emergency all over the world from last few months. We are witnessing helpless due to COVID-19 as no vaccine or drug is effective against disease. In present study, we have tested repurposing efficacy some currently used combination drugs COVID-19. tried understand mechanism action repurposed drugs:Favipiravir (F), Hydroxychloroquine (H) and Oseltamivir (O). ADME analysis suggested strong inhibitory possibility F, H, O towards receptor protein 3CL pro virus. binding affinity, number hydrogen bond interaction between inhibitor, lower inhibition constant computed molecular docking validated better complexation F + H O:3CL combination. Various thermodynamical output Molecular dynamics (MD) simulations like potential energy (E g ), temperature (T), density, pressure, SASA energy, energies, Gibbs free (ΔG bind ) etc., also favored CoV-2 protease. Our in-silico results recommended candidature Favipiravir, lead inhibitor for targeting infections.

Language: Английский

COVID-19 and Alzheimer’s disease: how one crisis worsens the other DOI Creative Commons
Xiaohuan Xia, Yi Wang, Jialin Zheng

et al.

Translational Neurodegeneration, Journal Year: 2021, Volume and Issue: 10(1)

Published: April 30, 2021

Abstract Alzheimer’s disease (AD) has emerged as a key comorbidity of coronavirus 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). The morbidity and mortality COVID-19 are elevated in AD due to multiple pathological changes patients such the excessive expression viral receptor angiotensin converting enzyme 2 pro-inflammatory molecules, various complications including diabetes, lifestyle alterations AD, drug-drug interactions. Meanwhile, also been reported cause neurologic symptoms cognitive impairment that may ultimately result probably through invasion SARS-CoV-2 into central nervous system, COVID-19-induced inflammation, long-term hospitalization delirium, post-COVID-19 syndrome. In addition, crisis worsens behavioral uninfected poses new challenges for prevention. this review, we first introduce pathogenesis AD. Next, provide comprehensive discussion on aggravating effects underlying mechanisms from molecular social levels. We highlight influence function, propose possible routes brain potential impairment. Last, summarize negative impacts pandemic dementia

Language: Английский

Citations

119
Links between COVID-19 and Alzheimer’s Disease—What Do We Already Know? DOI Open Access
Ewa Rudnicka-Drożak, Paulina Drożak, Grzegorz Mizerski

et al.

International Journal of Environmental Research and Public Health, Journal Year: 2023, Volume and Issue: 20(3), P. 2146 - 2146

Published: Jan. 25, 2023

Alzheimer’s disease (AD) is a life-changing condition whose etiology explained by several hypotheses. Recently, new virus contributed to the evidence of viral involvement in AD: severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes COVID-19 disease. AD was found be one most common comorbidities, and it increase mortality from this as well. Moreover, patients were observed present with distinct clinical features COVID-19, delirium being prevalent group. The SARS-CoV-2 enters host cells through angiotensin-converting enzyme (ACE2) receptor. ACE2 overexpressed brains AD, thus increases invasion. Furthermore, inhibition receptor may also decrease brain-derived neurotrophic factor (BDNF), contributing neurodegeneration. ApoE ε4 allele, risk facilitate entry into cells. neuroinflammation oxidative stress existing enhance inflammatory response associated COVID-19. pandemic social distancing measures negatively affected mental health, cognitive function, neuro-psychiatric symptoms patients. This review comprehensively covers links between disease, including presentation, molecular mechanisms, effects distancing.

Language: Английский

Citations

33
Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones DOI Open Access
Lilia Adjissi, Nadjib Chafai,

Khalissa Benbouguerra

et al.

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1270, P. 134005 - 134005

Published: Aug. 23, 2022

Language: Английский

Citations

30
DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2 DOI Open Access
Pooja Yadav, Meenakshi Rana, Papia Chowdhury

et al.

Journal of Molecular Structure, Journal Year: 2021, Volume and Issue: 1246, P. 131253 - 131253

Published: Aug. 6, 2021

Language: Английский

Citations

39
Choline Oxidase-Integrated Copper Metal–Organic Frameworks as Cascade Nanozymes for One-Step Colorimetric Choline Detection DOI
Hui Huang, Donghui Song, Wenjing Zhang

et al.

Journal of Agricultural and Food Chemistry, Journal Year: 2022, Volume and Issue: 70(16), P. 5228 - 5236

Published: April 12, 2022

Choline is an important factor for regulating human health and widely present in various foods. In this work, a sensor strategy based on choline oxidase-integrated copper(II) metal-organic framework with peroxidase-like activity constructed one-step cascade detection of choline. The can avoid intermediate product transferring general multi-step reactions, the multi-enzyme activities be well exerted under one condition, thus exhibiting excellent catalytic enhanced stability. integrated system, catalyzed by ChOx to produce betaine H2O2, which eventually got converted hydroxyl radicals peroxidase nanozyme, oxidized chromogenic substrate ABTS, produced observable absorption peak at 420 nm. A new method was established showed satisfactory linear relationship 6-300 μM, has been used analysis milk.

Language: Английский

Citations

25
Crystal structure, spectroscopic analysis, electronic properties and molecular docking study of costunolide for inhibitor capacity against Onchocerca volvulus main protease DOI
Bel Youssouf G. Mountessou,

Alexis Sylvain W. Mbobda,

Hans‐Georg Stammler

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1282, P. 135185 - 135185

Published: Feb. 18, 2023

Language: Английский

Citations

15
Assessment of the Nutritional Value of Traditional Vegetables from Southern Chile as Potential Sources of Natural Ingredients DOI Open Access
Mauricio Opazo‐Navarrete, César Burgos‐Díaz, Braulio J. Soto‐Cerda

et al.

Plant Foods for Human Nutrition, Journal Year: 2021, Volume and Issue: 76(4), P. 523 - 532

Published: Nov. 9, 2021

Language: Английский

Citations

32
Can SARS-CoV-2 Infection Exacerbate Alzheimer’s Disease? An Overview of Shared Risk Factors and Pathogenetic Mechanisms DOI Open Access
Chiara Villa,

Eleonora Rivellini,

Marialuisa Lavitrano

et al.

Journal of Personalized Medicine, Journal Year: 2022, Volume and Issue: 12(1), P. 29 - 29

Published: Jan. 2, 2022

The current coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome (SARS-CoV)-2, is affecting every aspect of global society, including public healthcare systems, medical care access, and the economy. Although tract primarily affected SARS-CoV-2, emerging evidence suggests that virus may also reach central nervous system (CNS), leading to several neurological issues. In particular, people with a diagnosis Alzheimer’s (AD) are vulnerable group at high risk contracting COVID-19, develop more forms worse outcomes, death. Therefore, understanding shared links between COVID-19 AD could aid development therapeutic strategies against both. Herein, we reviewed common factors potential pathogenetic mechanisms might contribute acceleration neurodegenerative processes in patients infected SARS-CoV-2.

Language: Английский

Citations

22
Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2 DOI Open Access
Tufan Topal, Yunus Zorlu,

Nazan Karapınar

et al.

Journal of Molecular Structure, Journal Year: 2021, Volume and Issue: 1239, P. 130514 - 130514

Published: April 21, 2021

Language: Английский

Citations

26
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods DOI Creative Commons

Shivaraj B. Radder,

Raveendra Melavanki, Sudhir M. Hiremath

et al.

Heliyon, Journal Year: 2021, Volume and Issue: 7(11), P. e08429 - e08429

Published: Nov. 1, 2021

The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental theoretical approach. computations were achieved DFT method with B3LYP functional 6-311 ++ G (d, P) basis set. Firstly geometrical parameters obtained compared related parameters. Experimental FT-IR FT-Raman spectra of title have been acquired. vibrational is assignments concerned to observed bands mentioned through potential energy distribution (PED). GIAO was employed results chemical shifts. In accumulation these analyses NLO, NBO, FMO MEP understand nature molecule. ELF LOL performed. drug likeness molecular docking studies also conducted. potency inhibition against MPRO PLPRO receptors has performed using studies.

Language: Английский

Citations

24