Dysphania ambrosioides (L.) Mosyakin and Clemants: bridging traditional knowledge, photochemistry, preclinical investigations, and toxicological validation for health benefits

Kandsi, Fahd; Lafdil, Fatima Zahra; Jeddi, Mohamed; Bouslamti, Mohammed; fadili, Mohamed El; Seddoqi, Sara; Gseyra, Nadia

doi:10.1007/s00210-023-02658-4

Naunyn-Schmiedeberg's Arch Pharmacol

2023

DOI: 10.1007/s00210-023-02658-4

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Dysphania ambrosioides (L.) Mosyakin and Clemants: bridging traditional knowledge, photochemistry, preclinical investigations, and toxicological validation for health benefits

Fahd Kandsi

Fatima Zahra Lafdil

Mohamed Jeddi

et al.

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2024

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Cited by 2 publications

References 179 publications

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Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.

Ed‐Dahmani,

El fadili,

Nouioura

et al. 2024

ChemistrySelect

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The chemical constituent's antioxidant potential and acute toxicity of aqueous extracts of roots of Ferula communis L. were determined. UHPLC–MS/MS was used to identify compounds in the extract. Antioxidant properties were investigated in vitro. Acute toxicity was examined during oral dosing of Swiss albino mice with 200, 300, or 400 mg/Kg. The use of molecular docking determined drug similarity. The main constituents in the root extract of F. communis were luteolin (21.48%), vanillic acid (10.98%), and kaempferol (24.57%). Extracts of F. communis contained flavonoids and polyphenols (0.820 ± 0.031 mg equiv Q/mg and 0.194 ± 0.04 mg equiv AG/mg, respectively). The aqueous root extract exhibited significant antioxidative capacity based on the DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) method with an IC50 = 0.820 ± 0.031 mg/mL) or ABTS (2,2′‐azinobis‐(3‐ethylbenzthiazolin‐6‐sulfonic acid) with an IC50 = 15.65 ± 1.21 mg/mL, and molybdenum (474 ± 6 mg equiv Vit C/mg). This result was consistent with results of docking analysis that showed that F. communis also had stable intermolecular interactions, expected to have a potent antioxidant effect. Extracts of roots caused no toxicity to mice during acute exposures. Results of the docking study and ADMET pharmacokinetic predictions demonstrated the safety of the primary plant compounds under investigation, specifically luteolin (C8).

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Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.

Ed‐Dahmani,

El fadili,

Nouioura

et al. 2024

ChemistrySelect

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In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations

El fadili,

Er-rajy,

Mujwar

et al. 2024

BMC Chemistry

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Based on a structural family of thirty-two NR2B-selective N-Methyl-D-Aspartate receptor (NMDAR) antagonists, two phenylpiperazine derivatives labeled C37 and C39 were conceived thanks to molecular modeling techniques, as novel NMDAR inhibitors exhibiting the highest analgesic activities (of pIC50 order) against neuropathic pain, with excellent ADME-toxicity profiles, and good levels of molecular stability towards the targeted protein of NMDA receptor. Initially, the quantitative structure-activity relationships (QSARs) models were developed using multiple linear regression (MLR), partial least square regression (PLSR), multiple non-linear regression (MNLR), and artificial neural network (ANN) techniques, revealing that analgesic activity was strongly correlated with dipole moment, octanol/water partition coefficient, Oxygen mass percentage, electronegativity, and energy of the lowest unoccupied molecular orbital, whose the correlation coefficients of generated models were: 0.860, 0.758, 0.885 and 0.977, respectively. The predictive capacity of each model was evaluated by an external validation with correlation coefficients of 0.703, 0.851, 0.778, and 0.981 respectively, followed by a cross-validation technique with the leave-one-out procedure (CVLOO) with Q2cv of 0.785, more than Y-randomization test, and applicability domain (AD), in addition to Fisher’s and Student’s statistical tests. Thereafter, ten novel molecules were designed based on MLR QSAR model, then predicted with their ADME-Toxicity profiles and subsequently examined for their similarity to the drug candidates. Finally, two of the most active compounds (C37 and C39) were chosen for molecular docking and molecular dynamics (MD) investigations during 100 ns of MD simulation time in complex with the targeted protein of NMDA receptor (5EWJ.pdb).

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Dysphania ambrosioides (L.) Mosyakin and Clemants: bridging traditional knowledge, photochemistry, preclinical investigations, and toxicological validation for health benefits

Cited by 2 publications

References 179 publications

Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.

Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.

In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations

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