Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by <i>Corchorus olitorius</i> Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping

Mesli, Fouzia; Ghalem, Meriem; Daoud, Ismail; Ghalem, Saïd

doi:10.1080/07391102.2021.1896389

Cited by 15 publications

(9 citation statements)

References 58 publications

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“…Ravi [59] reported that the hot aqueous fruit pulp extract of Cassia fistula rich in Procyanidin B2 can be used to allievate COVID patients based on a molecular dynamics study. Moreover, Mesli et al [60] reported that methyl-1, 4, 5-tri-O-caffeoyl quinate showed stronger affinity than the docked ligand of ACE2 enzyme receptor of COVID. Furthermore, Nguyen et al [61] reported that quercetin inhibited SARS-CoV main protease in-vitro with an IC 50 value of 73 µM.…”

Section: Resultsmentioning

confidence: 99%

Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

Mostafa¹,

Ismail²,

El-Araby³

et al. 2022

Phyton

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Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic acid, caffeoylquinic acid derivatives, berginin, eudesm-1β, 6α, 11-triol and arbutin), on the crystal structure of SARS-CoV-2 main protease (PDB ID: 6w63) using AutoDock-Vina software. Many of the docked compounds revealed good binding affinity, with procyanidin B2 (-8.6 Kcal/mol) and theaflavin (-8.5 Kcal/mol) showing a better or similar binding score as the ligand (-8.5 Kcal/mol). Molecular dynamics simulations were carried out at 100 ns and revealed that procyanidin B2 forms a more stable complex with SARS-CoV-2 main protease than theaflavin. Procyanidin B2, theaflavin, and 4,5-dicaffeoylquinic acid were evaluated for toxicity by ProTox-II webserver and were non-toxic according to the predicted LD50 values and safe on different organs and pathways. Additionally, these phytoconstituents showed good ADME properties and acceptable lipophilicity, as evaluated using WLOGP. Amongst the tested compounds, procyanidin B2 showed the highest lipophilic value. It is worth mentioning that these natural inhibitiors of SARS-CoV-2 main protease are components of green and black tea that can be used as a supporting supplement for COVID patients or as potential nuclei for further drug design and development campaigns.

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Section: Resultsmentioning

confidence: 99%

Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

Mostafa¹,

Ismail²,

El-Araby³

et al. 2022

Phyton

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“…It has been reported that Methyl-1,4,5-tri- O -caffeoyl quinate top is a ligand that is the major compound in the methanolic extract of C. olitorius and has a stronger bond and can block the receptor ACE2. Thus, it could make it difficult for coronavirus to enter cells, which could at least significantly slow the epidemic until the virus disappears and allow us to propose a methanolic extract of C. olitorius , and suggested as a natural and reliable treatment during the first stage of COVID-19 [ 117 ].…”

Section: Biological Activitymentioning

confidence: 99%

A Comprehensive Review of C. capsularis and C. olitorius: A Source of Nutrition, Essential Phytoconstituents and Pharmacological Activities

et al. 2022

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Plant bioactive compounds have gained global significance in terms of both medicinal and economic ramifications due to being easily accessible and are believed to be effective with fewer side effects. Growing relevant clinical and scientific evidence has become an important criterion for accepting traditional health claims of medicinal plants and also supports the traditional uses of Corchorus as folk medicine. C. capsularis and C. olitorius have broad applications ranging from textile to biocomposite, and young leaves and shoots are used as healthy vegetables and have long been used as traditional remedies for fever, ascites, algesia, liver disorders, piles, and tumors in many cultures. This review systematically summarized and emphasized the nutritional attributes, mostly available bioactive compounds, and biological and potential pharmaceutical properties of C. capsularis and C. olitorius, disclosed to users and non-users. Results suggest that various phytochemicals such as cardiac glycosides, phenols, flavonoids, sterols, lipids, and fatty acids were found or analytically identified in different plant parts (leaf, stem, seed, and root), and many of them are responsible for pharmacological properties and their antitumor, anticancer, antioxidant, antinociceptive, anti-inflammatory, analgesic, antipyretic, antiviral, antibacterial, anticonvulsant, antidiabetic and antiobesity, and cardiovascular properties help to prevent and cure many chronic diseases. In addition to their use in traditional food and medicine, their leaves have also been developed for skin care products, and some other possible uses are described. From this review, it is clear that the isolated compounds of both species have great potential to prevent and treat various diseases and be used as functional foods. In conclusion, this comprehensive review establishes a significant reference base for future research into various medical and functional food applications.

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“…MOE-Dock implemented in MOE software was used for identifying different favorable binding (interactions) between compounds and targets which it based on type of molecular mechanics force fields chosen (Halgren, 1996 , 1999 ). For molecular docking calculations, we followed the same steps (same protocol) used in our previous studies (Chenafa et al, 2021 ; Daoud et al, 2018 ; Mesli et al, 2021 ) and the default parameters are: Placement: Triangle Matcher; Rescoring 1: London dG (the scoring function was employed to estimate the lowest free energy of the complex with the best pose of ligand tested). During the docking process the ligand was considered structurally rigid while the target was set as completely flexible.…”

Section: Computational Approachmentioning

confidence: 99%

Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation

Daoud

Mesli

Melkemi

et al. 2021

Journal of Biomolecular Structure and Dynamics

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The spread of corona-virus disease 2019 (COVID-19) has been faster than any other corona-viruses that have succeeded in crossing the animal-human barrier. This disease, caused by the severe acute respiratory syndrome corona-virus 2 (SARS-CoV-2/2019-nCoV) posing a serious threat to global public health and local economies. There are three responsible for this disease; SARS-CoV-2, SARS-CoV and MERS-CoV. Whereas our goal is to test the affinity for a new class of compounds obtained from a hybridization of Chloroquine, Amodiaquine and Mefloquine with three targets SARS-CoV-2, SARS-CoV and MERS-CoV, in order to find new compounds as new inhibitors against Covid-19. In this work, we first used: the molecular docking/dynamics methods and ADME properties to study interaction and affinity between eight new compounds against three targets involved in the Covid-19. The results of the docking simulations and dynamics revealed that inhibitor of the malaria (Ligand 87) has an affinity to interact with SARS-CoV-2, SARS-CoV and MERS-CoV targets and they can be good inhibitors for treatment of Covid-19. Moreover, they give best affinity compared to the Remdesivir and Chloroquine and other clinical tests. The Pharmacokinetics was justified by means of lipophilicity and high coefficient of skin permeability. The in silico evaluation of ADME and drug-likeness revealed that L87 has higher absorption in the intestines with good bioavailability. However, an additional in vitro and/or in vivo experimental study should make it possible to verify the theoretical results obtained in silico. Communicated by Ramaswamy H. Sarma

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Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping

Cited by 15 publications

References 58 publications

Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

A Comprehensive Review of C. capsularis and C. olitorius: A Source of Nutrition, Essential Phytoconstituents and Pharmacological Activities

Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation

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