In vitro antibacterial, antioxidant activities, molecular docking, and ADMET analysis of phytochemicals from roots of Hydnora johannis

Résumé

Abstract Hydnora johannisis a medicinal plant traditionally used to treat various ailments. Chemical investigation of the dichloromethane (DCM)/methanol (MeOH) (1:1) roots extract ofHydnora johannisafforded three compounds (1–3), reported herein for the first time from the species. The structures of the isolated compounds1–3were elucidated using 1D and 2D NMR spectroscopic analysis and comparison with literature data. The highest zone of inhibition value was measured for DCM/MeOH extract (10.75 ± 0.25 mm) againstStaphylococcus aureusat concentration of 0.25 mg/mL, promising in comparison to the standard amoxicillin (16.0 ± 0.0 mm, 0.25 mg/mL). At concentration of 0.25 mg/mL, the largest mean inhibition zone of 12.0 ± 0.0 mm was measured for compound2againstPseudomonas aeruginosa, comparable to the standard drug amoxicillin (16.0 ± 0.0 mm, 0.25 mg/mL). Compound2displayed better binding affinity with minimum binding energy of − 8.7 kcal/mol (PqsA), − 7.6 kcal/mol (DNA gyrase), and − 7.4 kcal/mol (S aureusPK) than amoxicillin (− 7.3, − 6.1, and − 7.0 kcal/mol, respectively). This suggests that compound2may act as potential inhibitor of the tested bacterial proteins. Compound1satisfies the Lipinski’s rule of five with zero violations. Compound2obey the MW (452.4 g/mol) and iLogP (< 5) rules, and compound3obey the NHD (4) and NHA (6) rules. Compounds2recorded iLogP value less enough than five (1.55), implying its optimal lipophilicity. Compounds1and3satisfy the veber’s rule (NRB < 12, and TPSA < 140 unit). Compound2and3exhibited negligible acute toxicity (LD50 > 5000, Toxicity class > 5. Compound2demonstrated maximum scavenging activity (67.87%) with IC50value of 0.190 µg/mL, compared to ascorbic acid (78.21%) with IC50value of 0.014 µg/mL at concentration of 12.5 µg/mL. Overall, the in vitro antibacterial activity of the extracts and compounds, molecular docking analysis and radical scavenging activity results of the isolated compounds suggest DCM/MeOH crude extract and compound2are promising antibacterial agents whereas compound2and3are promising antioxidants which corroborates with the traditional uses of the roots ofH. johannis.

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