Several coumarin derivatives and their Pd(<scp>ii</scp>) complexes as potential inhibitors of the main protease of SARS-CoV-2, an<i>in silico</i>approach

Milenković, Dejan; Dimić, Dušan; Avdović, Edina H.; Marković, Zoran

doi:10.1039/d0ra07062a

Cited by 46 publications

(27 citation statements)

References 60 publications

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“…The formation of the complex is facilitated by the unfavorable donor-donor interaction, which occurs between the hydrogen proton of the substituted amino group of the pyrrolo( Mohapatra et al, 2020b , Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra et al, 2020 , Mohapatra et al, 2020 , Lipsitch et al, 2020 , Mohapatra and Rahman, 2020 , Almendros, 2020 , Tiwari et al, 2020 , Ramteke et al, 2019 , Saadat et al, 2020 , Baildya et al, 2020 , Milenkovic et al, 2020 , Cardoso and Mendanha, 2021 , Kodchakorn et al, 2020 , Sahu et al, 2020 , Jin et al, 2020 , GaussView 6.0, (Gaussian Inc., Wallingford, CT, USA), 2019 , Becke, 1993 , Frisch, 2009 , Mahapatra et al, 2013 , Sarangi et al, 2020 , El-ajaily et al, 2019 , Yousef et al, 2012 , Yousef et al, 2013 , Govindarajan et al, 2012 , Pearson, 1989 , Padmanabhan et al, 2007 , Alam et al, 2019 , Jans and Wagstaff, 2020 , Al-Tawfiq et al, 2020 , Monforte et al, 2020 , Amin et al, 2020 , Daina et al, 2017 , El-Saadi et al, 2015 Dec , http://www.swissadme.ch/ (as accessed on 30th Oct., 2020 , Lipinski et al, 2001 , Veber et al, 2002 , https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-discovery-studio/ (as accessed on 30th Oct., 2020 )( Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra and Rahman, 2020 )triazin cycle with the residue of amino acid Thr26. The π-H π-Sulphur interaction takes place between the pyrrolo( Mohapatra et al, 2020b , Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra et al, 2020 , Mohapatra et al, 2020 , Lipsitch et al, 2020 , Mohapatra and Rahman, 2020 , …”

Section: Results Of the Docking Studymentioning

confidence: 99%

“…The medical waste management would soon emerge as a big challenge before the governments in the wake of the rapid transmission of the disease, and the large scale use of masks and other accessories thereof. As there is no efficient approved treatment or drugs, the computational strategy is a promising way and plays a significant role in pharmaceutical industries to bring new drugs ( Baildya et al, 2020 , Mohapatra et al, 2020 , Milenkovic et al, 2020 , Cardoso and Mendanha, 2021 , Kodchakorn et al, 2020 ).…”

Section: Introductionmentioning

confidence: 99%

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Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Mohapatra¹,

Perekhoda

Azam

et al. 2021

Journal of King Saud University - Science

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In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M pro ) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have investigated the docking study against the main protease of SARS-CoV-2 (M pro ) by using Autodock 4.2 software package. The results suggested that the investigated compounds have property to bind the active position of the protein as reported in approved drugs. Hence, further experimental studies are required. The formation of intermolecular interactions, negative values of scoring functions, free binding energy and the calculated binding constants confirmed that the studied compounds have significant affinity for the specified biotarget. These studied compounds were passed the drug-likeness criteria as suggested by calculating ADME data by SwissADME server. Moreover, the ADMET properties suggested that the investigated compounds to be orally active compounds in human. Furthermore, density functional computations (DFT) were executed by applying GAUSSIAN 09 suit program. In addition, Quantitative Structure-Activity Relationship (QSAR) was studied by applying HyperChem Professional 8.0.3 program.

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Section: Results Of the Docking Studymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Mohapatra¹,

Perekhoda

Azam

et al. 2021

Journal of King Saud University - Science

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show abstract

“…A hybrid of phenylsulfonylfuroxan and coumarin induced caspase-dependent cell death, autophagy, and suppressed PI3K/Akt/mTOR signaling pathway to kill cancer cells [176][177][178]. Accordingly, it has been suggested that coumarin might protect against COVID-19 by blocking the protease enzyme of SARS-CoV-2 [179,180].…”

Section: Coumarinmentioning

confidence: 99%

Possible Therapeutic Use of Natural Compounds Against COVID-19

Khan

Chen

2021

Journal of Cellular Signaling

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The outbreak of severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) has led to coronavirus disease-19 (COVID-19); a pandemic disease that has resulted in devastating social, economic, morbidity and mortality burdens. SARS-CoV-2 infects cells following receptor-mediated endocytosis and priming by cellular proteases. Following uptake, SARS-CoV-2 replicates in autophagosome-like structures in the cytosol following its escape from endolysosomes. Accordingly, the greater endolysosome pathway including autophagosomes and the mTOR sensor may be targets for therapeutic interventions against SARS-CoV-2 infection and COVID-19 pathogenesis. Naturally existing compounds (phytochemicals) through their actions on endolysosomes and mTOR signaling pathways might provide therapeutic relief against COVID-19. Here, we discuss evidence that some natural compounds through actions on the greater endolysosome system can inhibit SARS-CoV-2 infectivity and thereby might be repurposed for use against COVID-19.

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“…The Coronavirus disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome virus 2 (SARS-CoV-2) is a viral, respiratory lung disease [ 1 ]. The spread of COVID-19 has been rapid, and it has affected the daily lives of millions across the globe.…”

Section: Introductionmentioning

confidence: 99%

Automatic Evaluation of the Lung Condition of COVID-19 Patients Using X-ray Images and Convolutional Neural Networks

Lorencin

Šegota

Anđelić

et al. 2021

JPM

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COVID-19 represents one of the greatest challenges in modern history. Its impact is most noticeable in the health care system, mostly due to the accelerated and increased influx of patients with a more severe clinical picture. These facts are increasing the pressure on health systems. For this reason, the aim is to automate the process of diagnosis and treatment. The research presented in this article conducted an examination of the possibility of classifying the clinical picture of a patient using X-ray images and convolutional neural networks. The research was conducted on the dataset of 185 images that consists of four classes. Due to a lower amount of images, a data augmentation procedure was performed. In order to define the CNN architecture with highest classification performances, multiple CNNs were designed. Results show that the best classification performances can be achieved if ResNet152 is used. This CNN has achieved AUCmacro¯ and AUCmicro¯ up to 0.94, suggesting the possibility of applying CNN to the classification of the clinical picture of COVID-19 patients using an X-ray image of the lungs. When higher layers are frozen during the training procedure, higher AUCmacro¯ and AUCmicro¯ values are achieved. If ResNet152 is utilized, AUCmacro¯ and AUCmicro¯ values up to 0.96 are achieved if all layers except the last 12 are frozen during the training procedure.

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Several coumarin derivatives and their Pd(ii) complexes as potential inhibitors of the main protease of SARS-CoV-2, anin silicoapproach

Abstract: Coumarin derivatives and their Pd(ii)-complexes have shown a higher binding potential towards SARS-CoV-2 Mpro than chloroquine/cinanserin along with lower toxicity.

Cited by 46 publications

References 60 publications

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Possible Therapeutic Use of Natural Compounds Against COVID-19

Automatic Evaluation of the Lung Condition of COVID-19 Patients Using X-ray Images and Convolutional Neural Networks

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