Design, synthesis, anticancer evaluation, and in silico ADMET analysis of novel thalidomide analogs as promising immunomodulatory agents

RSC Advances, Год журнала: 2023, Номер 13(16), С. 10488 - 10502

Опубликована: Янв. 1, 2023

Novel thalidomide analogs as anticancer immunomodulatory agents.

Язык: Английский

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Computer-assisted drug discovery of potential natural inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase through a multi-phase in silico approach

Antiviral Therapy, Год журнала: 2023, Номер 28(5)

Опубликована: Сен. 5, 2023

The COVID-19 pandemic has led to significant loss of life and economic disruption worldwide. Currently, there are limited effective treatments available for this disease. SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp) been identified as a potential target drug development against COVID-19. Natural products have shown possess antiviral properties, making them promising source developing drugs SARS-CoV-2.The objective study is identify the most natural inhibitors RdRp among set 4924 African using multi-phase in silico approach.The utilized remdesivir (RTP), co-crystallized ligand RdRp, starting point select compounds that similar chemical structures examined compounds. Molecular fingerprints structure similarity studies were carried out first part study. second included molecular docking (PDB ID: 7BV2) Dynamics (MD) simulations including calculation RMSD, RMSF, Rg, SASA, hydrogen bonding, PLIP. Moreover, calculations mechanics with generalised Born surface area solvation (MM-GBSA) Lennard-Jones Columbic electrostatic interaction energies conducted. Additionally, ADMET toxicity performed examine likeness degrees selected compounds.Eight RdRp. These kaempferol 3-galactoside, 3-O-β-D-glucopyranoside, mangiferin methyl ether, luteolin 7-O-β-D-glucopyranoside, quercetin-O-β-D-3-glucopyranoside, 1-methoxy-3-indolylmethyl glucosinolate, naringenin, asphodelin A 4'-O-β-D-glucopyranoside.The results provide valuable information product-based However, elected should be further studied vitro vivo confirm their efficacy treating

Язык: Английский

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A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Biochemistry Research International, Год журнала: 2023, Номер 2023, С. 1 - 13

Опубликована: Май 3, 2023

Despite treatments and vaccinations, it remains difficult to develop naturally occurring COVID-19 inhibitors. Here, our main objective is find potential lead compounds from the retrieved alkaloids with antiviral other biological properties that selectively target SARS-CoV-2 protease (

Язык: Английский

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Comprehensive structural and functional analysis of Patuletin as a potent inhibitor of SARS-CoV-2 targeting the RNA-dependent RNA polymerases

Journal of Molecular Structure, Год журнала: 2024, Номер 1311, С. 138424 - 138424

Опубликована: Апрель 24, 2024

Язык: Английский

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Nutritional and phenolic profiles of Hibiscus cannabinus L.: Food and feed industries prospect

Applied Food Research, Год журнала: 2025, Номер unknown, С. 100689 - 100689

Опубликована: Янв. 1, 2025

Язык: Английский

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