<i>Tribulus terrestris</i> Fruit Extract: Bioactive Compounds, ADMET Analysis, and Molecular Docking with Penicillin-Binding Protein 2a Transpeptidase of Methicillin-Resistant <i>Staphylococcus epidermidis</i>
<i>Tribulus terrestris</i> is a rich source of bioactive molecules and thrives in Mediterranean and desert climate regions worldwide. In this study, <i>Tribulus terrestris</i> methanolic HPLC fractions were evaluated for bioactive compounds and PBP2a transpeptidase inhibitors...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-01-01
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| Series: | Current Issues in Molecular Biology |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1467-3045/47/1/52 |
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| Summary: | <i>Tribulus terrestris</i> is a rich source of bioactive molecules and thrives in Mediterranean and desert climate regions worldwide. In this study, <i>Tribulus terrestris</i> methanolic HPLC fractions were evaluated for bioactive compounds and PBP2a transpeptidase inhibitors against methicillin-resistant <i>Staphylococcus epidermidis</i> (MRSE). Among the collected HPLC fractions, F02 of the methanol extract demonstrated potential activity against MRSE01 (15 ± 0.13 mm), MRSE02 (13 ± 0.21 mm), and MRSE03 (16 ± 0.14 mm) isolates. GC-MS analysis of the F02 fraction identified seventeen compounds. Among seventeen compounds, eight have favorable pharmacokinetics and medicinal chemistry; however, on the basis of in silico high water solubility, high GI absorption, blood–brain barrier non-permeability, lack of toxicity, and potential drug-likeness, 1-ethylsulfanylmethyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane and phthalimide, N-(1-hydroxy-2-propyl), were processed for molecular docking. 1-ethylsulfanylmethyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane formed three hydrogen bonds with Ser-452, Thr-584, and Asn-454 residues of the PBP2a transpeptidase. Similarly, phthalimide, N-(1-hydroxy-2-propyl)-formed four hydrogen bonds with Ser-396, Asn-454, Lys-399, and Ser-452 residues of PBP2a transpeptidase. These two compounds are proposed as novel putative PBP2a transpeptidase inhibitors. Further characterization of compounds extracted from <i>Tribulus terrestris</i> may aid in identifying novel PBP2a inhibitory agents for managing MRSE infections. |
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| ISSN: | 1467-3037 1467-3045 |