8-Alkylmercaptocaffeine derivatives: antioxidant, molecular docking, and in-vitro cytotoxicity studies

Sargazi, Saman; Shahraki, Somaye; Shahraki, Omolbanin; Zargari, Farshid; Sheervalilou, Roghayeh; Maghsoudi, Saeid; Rad, Mohammad Navid Soltani

doi:10.1016/j.bioorg.2021.104900

Cited by 6 publications

(2 citation statements)

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“…Molecular docking is an established structure‐based approach frequently used to predict the binding affinity and analyze the interactive mode between a ligand and a target/receptor. In other words, docking enables us to identify novel drug candidates by predicting ligand–target interactions at a molecular level (Pinzi & Rastelli, 2019 ; Sargazi et al, 2021 ).…”

Section: Computational Drug Discovery Approaches For Covid‐19mentioning

confidence: 99%

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

et al. 2022

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Application of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment-either experimentally or computationally-to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development of unprecedented drugs.The expensive and time-consuming process of traditional drug discovery is no longer feasible, for nowadays the identification of potential drug candidates is much easier for therapeutic targets through elaborate in silico approaches, allowing the prediction of the toxicity of drugs, such as drug repositioning (DR) and chemical genomics (chemogenomics). Coronaviruses (CoVs) are cross-species viruses that are able to spread expeditiously from the into new host species, which

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Section: Computational Drug Discovery Approaches For Covid‐19mentioning

confidence: 99%

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

et al. 2022

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“…11 Moreover, C8–C derivatives 4 can be obtained by direct reaction of caffeine, alcohol and t -butyl hydroperoxide (TBHP) under microwave irradiation. 10 Regarding compounds 6–10 (C8–S), 12,21–28 11–19 (C8–N), 11,29–34 20 and 21 (C8–O) 35–37 (Fig. 3), they were often prepared by the S N Ar-type reaction of 8-bromocaffeine (8-BC) or 8-chlorocaffeine (8-CC) with the corresponding nucleophilies in a single or multistep processes.…”

Section: Introductionmentioning

confidence: 99%

Design, synthesis, anticancer and in silico assessment of 8-caffeinyl-triazolylmethoxy hybrid conjugates

et al. 2023

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Identifying potential Alzheimer's disease therapeutics through GSK-3β inhibition: A molecular docking and dynamics approach

Mohammadi,

Emadi,

Maddahi

et al. 2024

Computational Biology and Chemistry

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8-Alkylmercaptocaffeine derivatives: antioxidant, molecular docking, and in-vitro cytotoxicity studies

Cited by 6 publications

References 56 publications

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

Design, synthesis, anticancer and in silico assessment of 8-caffeinyl-triazolylmethoxy hybrid conjugates

Identifying potential Alzheimer's disease therapeutics through GSK-3β inhibition: A molecular docking and dynamics approach

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