Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties

Kherachi, Rania; Daoud, Ismail; Melkemi, Nadjib; Kenouche, Samir; Mettai, Merzaka; Mesli, Fouzia

doi:10.1007/s11756-023-01528-x

Biologia

2023

DOI: 10.1007/s11756-023-01528-x

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Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties

Rania Kherachi,

Ismail Daoud,

Nadjib Melkemi

et al.

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Cited by 2 publications

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Polyphenolic Profile and In vitro, In Silico Study of Stem Extracts from J. Maritimus (Juncaceae) Harvested from Eastern Algeria as Potential Anti‐Inflammatory and Antioxidant Agents

Zeroual,

Daoud,

Gaouaoui

et al. 2024

Chemistry & Biodiversity

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The extremophilic species Juncus maritimus known for its medicinal virtues was collected in the Biskra region with the aim of its valorization. The volume size of polyphenols, flavonoids and condensed tannins was carried out by Folin‐Ciocalteu methods, aluminum trichloride and vanillin respectively. Polyphenols volume is 127.73±0.20 μg EAG/mg ES, flavonoids 16.42±0.42 μg EQ/mg ES and condensed tannins 10.10±0.35 μg EC/mg ES. The result of antioxidant activity tested by employing DPPH and ABTS methods reveal that the ethyl acetate extract had the highest activity in both tests. The result of in vitro anti‐inflammatory activity, by the BSA protein denaturation test, showed that the percentage inhibition of denaturation is proportional to the concentration of the extract. At a concentration of 5 mg/mL, the percentage inhibition of the extract was close to that an anti‐inflammatory drug Diclofenac with 82.03 and 80.23% respectively. Furthermore, molecular docking simulations revealed that Berberine was shown high binding affinity with the COX‐2 and PLA‐2 targets. Indeed, bioisosteric replacement is applied to discover novel analogs of Berberine. Finally, ADME‐Tox prediction demonstrated that this compound and its analogs are without Hepatotoxicity. The results might be selecting that Berberine and its analogs as active compound with anti‐inflammatory and antioxidant activities.

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Polyphenolic Profile and In vitro, In Silico Study of Stem Extracts from J. Maritimus (Juncaceae) Harvested from Eastern Algeria as Potential Anti‐Inflammatory and Antioxidant Agents

Zeroual,

Daoud,

Gaouaoui

et al. 2024

Chemistry & Biodiversity

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One-pot synthesis of tricyclic pyrano[3.2-c]chromene derivatives and their evaluation through in vitro immunomodulatory activity against T cells; Molecular docking investigations and ADME-Tox prediction studies

Chelihi,

Tahir,

Hassaine

et al. 2025

Journal of Molecular Structure

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Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties

Cited by 2 publications

References 84 publications

Polyphenolic Profile and In vitro, In Silico Study of Stem Extracts from J. Maritimus (Juncaceae) Harvested from Eastern Algeria as Potential Anti‐Inflammatory and Antioxidant Agents

Polyphenolic Profile and In vitro, In Silico Study of Stem Extracts from J. Maritimus (Juncaceae) Harvested from Eastern Algeria as Potential Anti‐Inflammatory and Antioxidant Agents

One-pot synthesis of tricyclic pyrano[3.2-c]chromene derivatives and their evaluation through in vitro immunomodulatory activity against T cells; Molecular docking investigations and ADME-Tox prediction studies

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