DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Noureddine, Olfa; Issaoui, Noureddine; Aldossary, Omar M.

doi:10.1016/j.jksus.2020.101248

Cited by 92 publications

(42 citation statements)

References 35 publications

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“…The behavior of molecular docking studies of FDA-approved drugs in the literature is examined. In a study by Dossary et al (2021), the docking pose analysis showed that the chloroquine (CQ) bonded to Leu141, Asn142, His163, Pro168, Cys145 and Glu166 binding residues in the 6LU7 protein [73] . In another study on the main SARS-CoV-2 protease carried out by Nobre Júnior et al (2020), the CCPEHP compound was showing better docking scores (-6.4 kcal/mol) as well as better ligand-receptor interactions in comparison to hydroxychloroquine and chloroquine (-5.0, and -4.7 respectively) [66] .…”

Section: Resultsmentioning

confidence: 99%

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

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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The characterization and synthesis of 3-chloro-2-{(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl}pyridine (CCPEHP) was investigated in our study. Mass and UV-visible spectra were recorded in chloroform solvent. The CCPEHP molecule containing pyridine and chlorophenyl rings and hydrazone group crystallized in the triclinic system and P-1 space group. FTRaman and FTIR spectra were performed in the solid state. The optimized geometry of CCPEHP was computed by DFT/B3LYP method with 6-311G (d, p) and 6-31G (d, p) levels. The computed vibrational analysis, electronic absorption spectrum, electronic properties, molecular electrostatic potential, natural bond orbitals analysis and other calculated structural parameters were determined by using the DFT/B3LYP/6-31G (d, p) basis set. The correlation of fundamental modes of the compound and the complete vibrational assignments analysis were studied. The strong and weak contacts were identified by using Hirshfeld surface analysis. The molecular modeling results showed that CCPEHP structure strongly binds to COVID-19 main protease by relative binding affinity of -6.4 kcal/mol.

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Section: Resultsmentioning

confidence: 99%

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

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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“…This information would provide novel insights into drug development to prevent infection and as well as to control transmission [ 141 ]. Several molecular docking, dynamics and pharmacology approaches have been investigated based on the binding affinity of drug components against COVID-19 [ [142] , [143] , [144] ]. Proteomics based directed drug repurposing might be a rapid response solution for the COVID-19 pandemic, based on the experience with SARS-CoV, MERS-CoV, or other coronaviruses.…”

Section: Possibilities Of Harnessing Omics Approaches To Combat Covid-19mentioning

confidence: 99%

Exploring peptide studies related to SARS-CoV to accelerate the development of novel therapeutic and prophylactic solutions against COVID-19

Madhavan¹,

Alomair²,

Ks³

et al. 2021

Journal of Infection and Public Health

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Recent advances in peptide research revolutionized therapeutic discoveries for various infectious diseases. In view of the ongoing threat of the COVID-19 pandemic, there is an urgent need to develop potential therapeutic options. Intense and accomplishing research is being carried out to develop broad-spectrum vaccines and treatment options for corona viruses, due to the risk of recurrent infection by the existing strains or pandemic outbreaks by new mutant strains. Developing a novel medicine is costly and time consuming, which increases the value of repurposing existing therapies. Since, SARS-CoV-2 shares significant genomic homology with SARS-CoV, we have summarized various peptides identified against SARS-CoV using in silico and molecular studies and also the peptides effective against SARS-CoV-2. Dissecting the molecular mechanisms underlying viral infection could yield fundamental insights in the discovery of new antiviral agents, targeting viral proteins or host factors. We postulate that these peptides can serve as effective components for therapeutic options against SARS-CoV-2, supporting clinical scientists globally in selectively identifying and testing the therapeutic and prophylactic agents for COVID-19 treatment. In addition, we also summarized the latest updates on peptide therapeutics against SARS-CoV-2.

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“…In 50_200 μg/day dosage no side effects were reported [18]. Chloroquine is another treatment that showed efficacy in the control of adipogenesis and hyaluronan production in graves ophthalmopathy by inhibiting autophagy mechanism These features plus its antiviral activity could make it selective for treatment but unfortunately, it has serious adverse ophthalmic reactions like extraocular muscle palsy, anterior uveitis, and optical neuritis which are more frequent in high cumulative dose [19][20][21]. Patients with graves that use antithyroid drugs are at risk of agranulocytosis that is more likely to occur in the initiation of treatment.…”

Section: Journal Of Endocrinology and Thyroid Researchmentioning

confidence: 99%

Graves’s Ophthalmopathy and Covid19: Choices and Cautions

Kheirjou

2021

JETR

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Graves is a common autoimmune disease of the thyroid which results in many complications especially ophthalmopathy. Graves's ophthalmopathy is an inflammatory process that results in the enlargement of orbital soft tissues and vision problems. There are different approaches offered to the treatment of this problem. Recently the world has faced with covid 19 outbreak crises which can influence other disease and their treatment plans. We performed a review to determine the management of Graves's ophthalmopathy in regards to the SARS-CoV-2 pandemic. We concluded despite common reports of thyroid dysfunction in covid 19 diseases; it is not associated with an increased risk of COVID-19 related hospitalization or a worse outcome. We also recommend orbital radiotherapy and corticosteroid plus selenium supplement as the best choice for Graves ophthalmopathy.

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DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Cited by 92 publications

References 35 publications

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

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

Exploring peptide studies related to SARS-CoV to accelerate the development of novel therapeutic and prophylactic solutions against COVID-19

Graves’s Ophthalmopathy and Covid19: Choices and Cautions

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