Identification of lactoferrin-derived peptides as potential inhibitors against the main protease of SARS-CoV-2

Zhao, Wenzhu; Li, Xin; Yu, Zhipeng; Wu, Sijia; Ding, Long; Liu, Jingbo

doi:10.1016/j.lwt.2021.112684

Cited by 22 publications

(21 citation statements)

References 45 publications

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“… 984 Zhao et al’s docking studies identified GSRY among lactoferrin-derived peptides is potent to Mpro. 985 Behzadipour et al evaluated the SARS-CoV-2 Mpro inhibitory activity of 326 di- and tripeptides from the proteolysis of bovine milk proteins by docking. 986 Some works 974 , 987 , 988 aimed to repurpose peptides from seed proteins to targets Mpro, S protein, and PLpro.…”

Section: Methods and Approachesmentioning

confidence: 99%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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Despite tremendous efforts in the past two years, our understanding of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune response, virulence, transmission, and evolution is still very limited. This limitation calls for further in-depth investigation. Computational studies have become an indispensable component in combating coronavirus disease 2019 (COVID-19) due to their low cost, their efficiency, and the fact that they are free from safety and ethical constraints. Additionally, the mechanism that governs the global evolution and transmission of SARS-CoV-2 cannot be revealed from individual experiments and was discovered by integrating genotyping of massive viral sequences, biophysical modeling of protein–protein interactions, deep mutational data, deep learning, and advanced mathematics. There exists a tsunami of literature on the molecular modeling, simulations, and predictions of SARS-CoV-2 and related developments of drugs, vaccines, antibodies, and diagnostics. To provide readers with a quick update about this literature, we present a comprehensive and systematic methodology-centered review. Aspects such as molecular biophysics, bioinformatics, cheminformatics, machine learning, and mathematics are discussed. This review will be beneficial to researchers who are looking for ways to contribute to SARS-CoV-2 studies and those who are interested in the status of the field.

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Section: Methods and Approachesmentioning

confidence: 99%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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“…There are three proteins on the membrane of SARS-CoV-2, namely S protein, membrane protein (M protein), and envelope protein (E protein). After silico hydrolysis of bovine lactoferrin (bLF), bLF hydrolytic peptide GSRY with good solubility that can bind to M protein was identified by the molecular docking method ( 72 ). The molecular docking also demonstrated that LF can not only bind to CTSL and affect the virus internalization of SARS-CoV-2 ( 73 ) but also target SARS-CoV-2 S protein and block its binding to ACE2 ( 74 ).…”

Section: Sars-cov-2 Rna Positive In Breastmilk But Without Infectious...mentioning

confidence: 99%

Overview of Breastfeeding Under COVID-19 Pandemic

Pang

Tian

et al. 2022

Front. Immunol.

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During the global pandemic of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), pregnant and lactating women are at higher risk of infection. The potential of viral intrauterine transmission and vertical transmission by breastfeeding has raised wide concerns. Breastmilk is rich in nutrients that contribute to infant growth and development, and reduce the incidence rate of infant illness and death, as well as inhibit pathogens significantly, and protect infants from infection. Although it is controversial whether mothers infected with COVID-19 should continue to breastfeed, many countries and international organizations have provided recommendations and guidance for breastfeeding. This review presents the risks and benefits of breastfeeding for mothers infected with COVID-19, and the reasons for the absence of SARS-CoV-2 active virus in human milk. In addition, the antiviral mechanisms of nutrients in breastmilk, the levels of SARS-CoV-2 specific antibodies in breastmilk from COVID-19 infected mothers and vaccinated mothers are also summarized and discussed, aiming to provide some support and recommendations for both lactating mothers and infants to better deal with the COVID-19 pandemic.

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“…In addition, the solubility results indicated that all these compounds exhibited optimal or good solubility (Tables 3, S1 and S2). Drug failure is generally caused by insufficient absorption and distribution of the drug due to low solubility [15]. Thus, marine aldehyde derivatives could be selected as new drug candidates because of their valuable absorption and solubility levels.…”

Section: Adme/tox Analysis Of the Marine Aldehyde Derivativesmentioning

confidence: 99%

“…ADME/Tox modeling can aid in the success of drugs in clinical trials [13]. In addition, molecular-docking-based virtual screening identifies compounds with the highest binding affinities and correct binding modes [7,15].…”

Section: Introductionmentioning

confidence: 99%

In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2

et al. 2022

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Coronavirus disease 2019, caused by the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an ongoing global pandemic that poses an unprecedented threat to the global economy and human health. Several potent inhibitors targeting SARS-CoV-2 have been published; however, most of them have failed in clinical trials. This study aimed to assess the therapeutic compounds among aldehyde derivatives from seaweeds as potential SARS-CoV-2 inhibitors using a computer simulation protocol. The absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties of the compounds were analyzed using a machine learning algorithm, and the docking simulation of these compounds to the 3C-like protease (Protein Data Bank (PDB) ID: 6LU7) was analyzed using a molecular docking protocol based on the CHARMm algorithm. These compounds exhibited good drug-like properties following the Lipinski and Veber rules. Among the marine aldehyde derivatives, 4-hydroxybenzaldehyde, 3-hydroxybenzaldehyde, 3,4-dihydroxybenzaldehyde, and 5-bromoprotocatechualdehyde were predicted to have good absorption and solubility levels and non-hepatotoxicity in the ADME/Tox prediction. 3-hydroxybenzaldehyde and 3,4-dihydroxybenzaldehyde were predicted to be non-toxic in TOPKAT prediction. In addition, 3,4-dihydroxybenzaldehyde was predicted to exhibit interactions with the 3C-like protease, with binding energies of −71.9725 kcal/mol. The computational analyses indicated that 3,4-dihydroxybenzaldehyde could be regarded as potential a SARS-CoV-2 inhibitor.

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Identification of lactoferrin-derived peptides as potential inhibitors against the main protease of SARS-CoV-2

Cited by 22 publications

References 45 publications

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Overview of Breastfeeding Under COVID-19 Pandemic

In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2

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