Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19

Kar, Pallab; Saleh‐E‐In, Md. Moshfekus; Jaishee, Nishika; Anandraj, Akash; Kormuth, Emil; Vellingiri, Balachandar; Angione, Claudio; Rahman, Pattanathu; Pillay, Suntheren; Sen, Arnab; Naidoo, Devashan; Roy, Ayan; Choi, Yong Eui

doi:10.1002/jcb.30243

Cited by 10 publications

(5 citation statements)

References 53 publications

(191 reference statements)

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“…It was also found that orientin 181 showed binding interactions with spike proteins in the same region where GRP78 interactions occurred. Further, MD simulation studies confirmed that orientin formed stable complexes with the GRP78 binding domain and inhibited the attachment of the SARS-CoV-2 spike protein to this receptor [ 129 ]. A total of 37 compounds of Kabasura Kudineer , Official Siddha Formulation, and JACOM were screened.…”

Section: In Silico Studiesmentioning

confidence: 99%

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

et al. 2023

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The ongoing COVID-19 pandemic has resulted in a global panic because of its continual evolution and recurring spikes. This serious malignancy is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Since the outbreak, millions of people have been affected from December 2019 till now, which has led to a great surge in finding treatments. Despite trying to handle the pandemic with the repurposing of some drugs, such as chloroquine, hydroxychloroquine, remdesivir, lopinavir, ivermectin, etc., against COVID-19, the SARS-CoV-2 virus continues its out-of-control spread. There is a dire need to identify a new regimen of natural products to combat the deadly viral disease. This article deals with the literature reports to date of natural products showing inhibitory activity towards SARS-CoV-2 through different approaches, such as in vivo, in vitro, and in silico studies. Natural compounds targeting the proteins of SARS-CoV-2—the main protease (Mpro), papain-like protease (PLpro), spike proteins, RNA-dependent RNA polymerase (RdRp), endoribonuclease, exoribonuclease, helicase, nucleocapsid, methyltransferase, adeno diphosphate (ADP) phosphatase, other nonstructural proteins, and envelope proteins—were extracted mainly from plants, and some were isolated from bacteria, algae, fungi, and a few marine organisms.

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Section: In Silico Studiesmentioning

confidence: 99%

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

et al. 2023

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“…127 Furthermore, AAK1, a potent regulator of endocytosis, facilitates SARS-CoV-2 entry into host cells. 128 In COVID-19, the inhibition of AAK1 may suppress intracellular assembly and spread of virus particles in host cells. 129 Erlotinib inhibits AAK1 activity and is one of the six high-affinity AAK1 binding drugs based on the Benevolent AI's knowledge graph proposed for the COVID-19 treatment.…”

Section: Erlotinib As a Promising Antiviral Drug For Covid-19mentioning

confidence: 99%

“…Furthermore, AAK1, a potent regulator of endocytosis, facilitates SARS‐CoV‐2 entry into host cells 128 . In COVID‐19, the inhibition of AAK1 may suppress intracellular assembly and spread of virus particles in host cells 129 .…”

Section: Significance Of Targeting Egfr Signaling In Covid‐19mentioning

confidence: 99%

Targeting epidermal growth factor receptor signalling pathway: A promising therapeutic option for COVID‐19

Razzaq,

Disoma,

Zhou

et al. 2023

Reviews in Medical Virology

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The severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) is continuously producing new variants, necessitating effective therapeutics. Patients are not only confronted by the immediate symptoms of infection but also by the long‐term health issues linked to long COVID‐19. Activation of epidermal growth factor receptor (EGFR) signalling during SARS‐CoV‐2 infection promotes virus propagation, mucus hyperproduction, and pulmonary fibrosis, and suppresses the host's antiviral response. Over the long term, EGFR activation in COVID‐19, particularly in COVID‐19‐induced pulmonary fibrosis, may be linked to the development of lung cancer. In this review, we have summarised the significance of EGFR signalling in the context of SARS‐CoV‐2 infection. We also discussed the targeting of EGFR signalling as a promising strategy for COVID‐19 treatment and highlighted erlotinib as a superior option among EGFR inhibitors. Erlotinib effectively blocks EGFR and AAK1, thereby preventing SARS‐CoV‐2 replication, reducing mucus hyperproduction, TNF‐α expression, and enhancing the host's antiviral response. Nevertheless, to evaluate the antiviral efficacy of erlotinib, relevant clinical trials involving an appropriate patient population should be designed.

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“…It was reported that friedelin had more hydrogen bonds than remdesivir after 100 ns of molecular dynamic investigations and may be useful against the SARS-CoV-2 spike protein [117]. Friedelin formed a stable interaction with inflammatory cytokines IL-6 (−10.4 ± 0.02), IL-1β (−10.8 ± 0.01), and anti-inflammatory cytokines IFN-γ (−10.1 ± 0.01), thus protecting the pathogenicity of SARS-CoV-2 [118]. Friedelin extracted from Vitex negundo bound to five SARS-CoV-2 protein targets protease, spike glycoprotein, NSP3, NSP9, and NSP15 in which NSP9 and NSP15 showed the highest binding affinity of −9.6 Kcal/mol and −8.6 Kcal/mol, respectively [70].…”

Section: Antimicrobial and Antiparasitic Activitymentioning

confidence: 99%

Friedelin: Structure, Biosynthesis, Extraction, and Its Potential Health Impact

Singh,

Shrivastava,

Mishra

et al. 2023

Molecules

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Pharmaceutical companies are investigating more source matrices for natural bioactive chemicals. Friedelin (friedelan-3-one) is a pentacyclic triterpene isolated from various plant species from different families as well as mosses and lichen. The fundamental compounds of these friedelane triterpenoids are abundantly found in cork tissues and leaf materials of diverse plant genera such as Celastraceae, Asteraceae, Fabaceae, and Myrtaceae. They possess many pharmacological effects, including anti-inflammatory, antioxidant, anticancer, and antimicrobial activities. Friedelin also has an anti-insect effect and the ability to alter the soil microbial ecology, making it vital to agriculture. Ultrasound, microwave, supercritical fluid, ionic liquid, and acid hydrolysis extract friedelin with reduced environmental impact. Recently, the high demand for friedelin has led to the development of CRISPR/Cas9 technology and gene overexpression plasmids to produce friedelin using genetically engineered yeast. Friedelin with low cytotoxicity to normal cells can be the best phytochemical for the drug of choice. The review summarizes the structural interpretation, biosynthesis, physicochemical properties, quantification, and various forms of pharmacological significance.

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Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19

Cited by 10 publications

References 53 publications

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

Targeting epidermal growth factor receptor signalling pathway: A promising therapeutic option for COVID‐19

Friedelin: Structure, Biosynthesis, Extraction, and Its Potential Health Impact

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