Study of kaempferol in the treatment of COVID-19 combined with Chikungunya co-infection by network pharmacology and molecular docking technology

Hossain, Md. Sanower; Sohel, Md; Sultana, Tayeba; Hasan, Md. Imran; Khan, Md. Sharif; Kibria, K. M. Kaderi; Mahmud, Sakib; Rahman, Habibur

doi:10.1016/j.imu.2023.101289

Cited by 6 publications

(3 citation statements)

References 81 publications

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“…The outcomes of this investigation unveiled a robust binding affinity between o-benzoyl thymol and TYK2, measured at À7.45 kcal/mol. 32 Similarly, the phytochemical inhibitors of MAPK8, MAPK14, ACE, TLR4 and CYP3A4 were studied by Hossain et al 33 (kaempferol, À7.1 kcal/mol), Ye et al 34 (quercetin, À9.0 kcal/mol), Fu et al 35 (forsythoside A, À7.3 kcal/mol) and Imieje et al 36 (PKT, À29.53 kcal/mol), respectively. Compared to the previously studied phytochemical inhibitors, the compounds present in G. mangostana showed better activity against TYK2, MAPK8, ACE and TLR4.…”

Section: Discussionmentioning

confidence: 99%

Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID‐19

Muralitharan,

Varadharajan,

Venkidasamy

2023

J of Molecular Recognition

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COVID‐19 was a global pandemic in the year 2020. Several treatment options failed to cure the disease. Thus, plant‐based medicines are becoming a trend nowadays due to their less side effects. Bioactive chemicals from natural sources have been utilised for centuries as treatment options for a variety of ailments. To find out the potent bioactive compounds to counteract COVID‐19, we use systems pharmacology and cheminformatics. They use the definitive data and predict the possible outcomes. In this study, we collected a total of 72 phytocompounds from the medicinally important plants such as Garcinia mangostana and Cinnamomum verum, of which 13 potential phytocompounds were identified to be active against the COVID‐19 infection based on Swiss Target Prediction and compound target network analysis. These phytocompounds were annotated to identify the specific human receptor that targets COVID‐19‐specific genes such as MAPK8, MAPK14, ACE, CYP3A4, TLR4 and TYK2. Among these, compounds such as smeathxanthone A, demethylcalabaxanthone, mangostanol, trapezifolixanthone from Garcinia mangostana and camphene from C. verum were putatively target various COVID‐19‐related genes. Molecular docking results showed that smeathxanthone A and demethylcalabaxanthone exhibit increased binding efficiency towards the COVID‐19‐related receptor proteins. These compounds also showed efficient putative pharmacoactive properties than the commercial drugs ((R)‐remdesivir, favipiravir and hydroxychloroquine) used to cure COVID‐19. In conclusion, our study highlights the use of cheminformatics approach to unravel the potent and novel phytocompounds against COVID‐19. These phytocompounds may be safer to use, more efficient and less harmful. This study highlights the value of natural products in the search for new drugs and identifies candidates with great promise.

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Section: Discussionmentioning

confidence: 99%

Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID‐19

Muralitharan,

Varadharajan,

Venkidasamy

2023

J of Molecular Recognition

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“…This result revealed transcription factors regulator network in the COVID-19 and MUO, including FOXC1, GATA2, YY1, DHRS9, NFIC, CREB1, JUN, TMC5, HINFP, and FOXL1. In previous bioinformatics analysis, several separate studies revealed that some essential TFs, including FOXC1, GATA2, YY1 and FOXL1, are associated with SARS-CoV-2 infection ( Islam et al, 2020 ; Auwul et al, 2021 ; Ahmed et al, 2022 ; Lu et al, 2022 ; Hossain et al, 2023 ). GATA2 is associated with hematopoietic and immune deficiency of COVID-19 ( Collin et al, 2015 ).…”

Section: Discussionmentioning

confidence: 99%

Bioinformatics and system biology approach to identify the influences of SARS-CoV-2 on metabolic unhealthy obese patients

Huang,

Jiang,

Song

et al. 2023

Front. Mol. Biosci.

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Introduction: The severe acute respiratory syndrome coronavirus 2 (SARS-COV-2) has posed a significant challenge to individuals’ health. Increasing evidence shows that patients with metabolic unhealthy obesity (MUO) and COVID-19 have severer complications and higher mortality rate. However, the molecular mechanisms underlying the association between MUO and COVID-19 are poorly understood.Methods: We sought to reveal the relationship between MUO and COVID-19 using bioinformatics and systems biology analysis approaches. Here, two datasets (GSE196822 and GSE152991) were employed to extract differentially expressed genes (DEGs) to identify common hub genes, shared pathways, transcriptional regulatory networks, gene-disease relationship and candidate drugs.Results: Based on the identified 65 common DEGs, the complement-related pathways and neutrophil degranulation-related functions are found to be mainly affected. The hub genes, which included SPI1, CD163, C1QB, SIGLEC1, C1QA, ITGAM, CD14, FCGR1A, VSIG4 and C1QC, were identified. From the interaction network analysis, 65 transcription factors (TFs) were found to be the regulatory signals. Some infections, inflammation and liver diseases were found to be most coordinated with the hub genes. Importantly, Paricalcitol, 3,3′,4,4′,5-Pentachlorobiphenyl, PD 98059, Medroxyprogesterone acetate, Dexamethasone and Tretinoin HL60 UP have shown possibility as therapeutic agents against COVID-19 and MUO.Conclusion: This study provides new clues and references to treat both COVID-19 and MUO.

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“…Modulation of pathways/targets related to inflammation, immune regulation, and viral infection [87] Catechinzhufeng Molecular docking Best affinity towards the spike proteins from all the catechins (higher than the native ligand) [88] Chlorogenic acidzhufeng Network pharmacology, followed by molecular docking…”

Section: Kaempferolzhufengmentioning

confidence: 99%

Emerging Therapeutic Potential of Polyphenols from Geranium sanguineum L. in Viral Infections, Including SARS-CoV-2

Abarova,

Alexova,

Dragomanova

et al. 2024

Biomolecules

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The existing literature supports the anti-inflammatory, antioxidant, and antiviral capacities of the polyphenol extracts derived from Geranium sanguineum L. These extracts exhibit potential in hindering viral replication by inhibiting enzymes like DNA polymerase and reverse transcriptase. The antiviral properties of G. sanguineum L. seem to complement its immunomodulatory effects, contributing to infection resolution. While preclinical studies on G. sanguineum L. suggest its potential effectiveness against COVID-19, there is still a lack of clinical evidence. Therefore, the polyphenols extracted from this herb warrant further investigation as a potential alternative for preventing and treating COVID-19 infections.

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Study of kaempferol in the treatment of COVID-19 combined with Chikungunya co-infection by network pharmacology and molecular docking technology

Cited by 6 publications

References 81 publications

Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID‐19

Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID‐19

Bioinformatics and system biology approach to identify the influences of SARS-CoV-2 on metabolic unhealthy obese patients

Emerging Therapeutic Potential of Polyphenols from Geranium sanguineum L. in Viral Infections, Including SARS-CoV-2

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