An integrated in-silico Pharmaco-BioInformatics approaches to identify synergistic effects of COVID-19 to HIV patients

Hossain, Md. Sanower; Rahman, Habibur; Sultana, Habiba; Ahsan, Asif; Rayhan, Saiful Islam; Hasan, Md. Imran; Sohel, Md; Somadder, Pratul Dipta; Moni, Mohammad Ali

doi:10.1016/j.compbiomed.2023.106656

Cited by 10 publications

(13 citation statements)

References 100 publications

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“…In the present study, we targeted molecular docking simulation analysis to visualize, determine, and evaluate the binding affinities and inhibition potentials of EUG and NTZ against some C. parvum lowa II target proteins including LDH, SerRS, TrpRS, and MAPK1. In this study, the lower docking scores of the EUG- and NTZ-interacted forms represented strength of the ligand-target protein binding activities, stability of the binding conformation, and variety of the intermolecular binding and interactions ( Figures 1 – 4 ; Table 1 ), which confirmed recent findings ( 50 ).…”

Section: Discussionsupporting

confidence: 91%

“…MAPK is a serine/threonine protein kinase that regulates cellular growth, development, differentiation, survival, and interaction interactions between host and various pathogens, including parasites ( 51–53 ). In lung injury, inhibition of the MAPK3/MAPK1 signaling process highly reduces cellular inflammation, oxidative stress response, pro-inflammatory cytokines, and apoptotic signaling ( 50 , 54 , 55 ). This study reported that EUG and NTZ were introduced as C. parvum MAPK1 inhibitors that greatly confirmed findings of previous studies.…”

Section: Discussionmentioning

confidence: 99%

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In silico and in vivo evaluation of the anti-cryptosporidial activity of eugenol

Gattan,

Wakid,

Qahwaji

et al. 2024

Front. Vet. Sci.

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BackgroundCryptosporidiosis is an opportunistic parasitic disease widely distributed worldwide. Although Cryptosporidium sp. causes asymptomatic infection in healthy people, it may lead to severe illness in immunocompromised individuals. Limited effective therapeutic alternatives are available against cryptosporidiosis in this category of patients. So, there is an urgent need for therapeutic alternatives for cryptosporidiosis. Recently, the potential uses of Eugenol (EUG) have been considered a promising novel treatment for bacterial and parasitic infections. Consequently, it is suggested to investigate the effect of EUG as an option for the treatment of cryptosporidiosis.Materials and methodsThe in silico bioinformatics analysis was used to predict and determine the binding affinities and intermolecular interactions of EUG and Nitazoxanide (NTZ) toward several Cryptosporidium parvum (C. parvum) lowa II target proteins. For animal study, five groups of immunosuppressed Swiss albino mice (10 mice each) were used. Group I was left uninfected (control), and four groups were infected with 1,000 oocysts of Cryptosporidium sp. The first infected group was left untreated. The remaining three infected groups received NTZ, EUG, and EUG + NTZ, respectively, on the 6th day post-infection (dpi). All mice were sacrificed 30 dpi. The efficacy of the used formulas was assessed by counting the number of C. parvum oocysts excreted in stool of infected mice, histopathological examination of the ileum and liver tissues and determination of the expression of iNOS in the ileum of mice in different animal groups.Resultstreatment with EUG resulted in a significant reduction in the number of oocysts secreted in stool when compared to infected untreated mice. In addition, oocyst excretion was significantly reduced in mice received a combination therapy of EUG and NTZ when compared with those received NTZ alone. EUG succeeded in reverting the histopathological alterations induced by Cryptosporidium infection either alone or in combination with NTZ. Moreover, mice received EUG showed marked reduction of the expression of iNOS in ileal tissues.ConclusionBased on the results, the present study signified a basis for utilizing EUG as an affordable, safe, and alternative therapy combined with NTZ in the management of cryptosporidiosis.

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Section: Discussionsupporting

confidence: 91%

Section: Discussionmentioning

confidence: 99%

In silico and in vivo evaluation of the anti-cryptosporidial activity of eugenol

Gattan,

Wakid,

Qahwaji

et al. 2024

Front. Vet. Sci.

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“…In order to explore comprehensively the interrelationship among metformin and D-limonene and potential targets which will help us to select out those particular targets genes related to breast cancer. In the resultant networks, compound predicted targets genes and enrichment functions diseases were illustrated via nodes; while edges indicated the interactions between them [ 25 ].…”

Section: Methodsmentioning

confidence: 99%

Molecular interactions between metformin and D-limonene inhibit proliferation and promote apoptosis in breast and liver cancer cells

Salim,

Alabasy,

Nashar

et al. 2024

BMC Complement Med Ther

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Background Cancer is a fatal disease that severely affects humans. Designing new anticancer strategies and understanding the mechanism of action of anticancer agents is imperative. Hypothesis/Purpose In this study, we evaluated the utility of metformin and D-limonene, alone or in combination, as potential anticancer therapeutics using the human liver and breast cancer cell lines HepG2 and MCF-7. Study design An integrated systems pharmacology approach is presented for illustrating the molecular interactions between metformin and D-limonene. Methods We applied a systems-based analysis to introduce a drug–target–pathway network that clarifies different mechanisms of treatment. The combination treatment of metformin and D-limonene induced apoptosis in both cell lines compared with single drug treatments, as indicated by flow cytometric and gene expression analysis. Results The mRNA expression of Bax and P53 genes were significantly upregulated while Bcl-2, iNOS, and Cox-2 were significantly downregulated in all treatment groups compared with normal cells. The percentages of late apoptotic HepG2 and MCF-7 cells were higher in all treatment groups, particularly in the combination treatment group. Calculations for the combination index (CI) revealed a synergistic effect between both drugs for HepG2 cells (CI = 0.14) and MCF-7 cells (CI = 0.22). Conclusion Our data show that metformin, D-limonene, and their combinations exerted significant antitumor effects on the cancer cell lines by inducing apoptosis and modulating the expression of apoptotic genes.

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“…to discover, among the ENAMINE compounds database, 7,8-diaminopelargonic acid aminotransferase inhibitors that could inhibit the growth of Mycobacterium tuberculosis strain Mtb H37Ra . During the recent pandemic, the use of in silico methods is one of the drug discovery approaches utilized to address an urgent need to find new drugs against COVID-19 and other diseases like HIV-AIDS and cancer. − Our previous study also employed an in silico method as a preliminary tool to screen 14,000 small molecule inhibitors against glycosylation proteins dysregulated in cancer …”

Section: Introductionmentioning

confidence: 99%

“… 11 During the recent pandemic, the use of in silico methods is one of the drug discovery approaches utilized to address an urgent need to find new drugs against COVID-19 and other diseases like HIV-AIDS and cancer. 12 − 53 Our previous study also employed an in silico method as a preliminary tool to screen 14,000 small molecule inhibitors against glycosylation proteins dysregulated in cancer. 12 …”

Section: Introductionmentioning

confidence: 99%

Integrating Computational Methods in Network Pharmacology and In Silico Screening to Uncover Multi-targeting Phytochemicals against Aberrant Protein Glycosylation in Lung Cancer

et al. 2023

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Glycoproteins are an underexploited drug target for cancer therapeutics. In this work, we integrated computational methods in network pharmacology and in silico docking approaches to identify phytochemical compounds that could potentially interact with several cancer-associated glycoproteins. We first created a database of phytochemicals from selected plant species, Manilkara zapota (sapodilla/chico), Mangifera indica (mango), Annona muricata (soursop/guyabano), Artocarpus heterophyllus (jackfruit/langka), Lansium domesticum (langsat/lanzones), and Antidesma bunius (bignay), and performed pharmacokinetic analysis to determine their drug-likeness properties. We then constructed a phytochemical–glycoprotein interaction network and characterized the degree of interactions between the phytochemical compounds and with cancer-associated glycoproteins and other glycosylation-related proteins. We found a high degree of interactions from α-pinene (Mangifera indica), cyanomaclurin (Artocarpus heterophyllus), genistein (Annona muricata), kaempferol (Annona muricata and Antidesma bunius), norartocarpetin (Artocarpus heterophyllus), quercetin (Annona muricata, Antidesma bunius, Manilkara zapota, Mangifera indica), rutin (Annona muricata, Antidesma bunius, Lansium domesticum), and ellagic acid (Antidesma bunius and Mangifera indica). Subsequent docking analysis confirmed that these compounds could potentially bind to EGFR, AKT1, KDR, MMP2, MMP9, ERBB2, IGF1R, MTOR, and HRAS proteins, which are known cancer biomarkers. In vitro cytotoxicity assays of the plant extracts showed that the n-hexane, ethyl acetate, and methanol leaf extracts from A. muricata, L. domesticum and M. indica gave the highest growth inhibitory activity against A549 lung cancer cells. These may help further explain the reported cytotoxic activities of select compounds from these plant species.

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An integrated in-silico Pharmaco-BioInformatics approaches to identify synergistic effects of COVID-19 to HIV patients

Cited by 10 publications

References 100 publications

In silico and in vivo evaluation of the anti-cryptosporidial activity of eugenol

In silico and in vivo evaluation of the anti-cryptosporidial activity of eugenol

Molecular interactions between metformin and D-limonene inhibit proliferation and promote apoptosis in breast and liver cancer cells

Integrating Computational Methods in Network Pharmacology and In Silico Screening to Uncover Multi-targeting Phytochemicals against Aberrant Protein Glycosylation in Lung Cancer

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