On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening
Piper betle L. is ubiquitous and known by folk experiences for its antimicrobial properties, thus promising as a low-cost green pesticide. In this work, the plant ethanol extract was subjected to a methodical theory-experiment investigation against Sclerotium rolfsii. The extract composition was spe...
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| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625004606 |
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| Summary: | Piper betle L. is ubiquitous and known by folk experiences for its antimicrobial properties, thus promising as a low-cost green pesticide. In this work, the plant ethanol extract was subjected to a methodical theory-experiment investigation against Sclerotium rolfsii. The extract composition was spectroscopically characterized with 40 components; in which, 17 candidates (1–17; notated aligning with content ranks) were opted for computer-based studies. The antifungal assays evidenced the bioactive potential of the total extracts against S. rolfsii (full inhibition effect after 7 days; all concentrations). The inhibitability was predicted by docking simulation, i.e.: 5-2OFC (DS¯ -10.9 kcal.mol−1; DSmax-12.9 kcal.mol−1) > 12-2OFC (DS¯ -9.9 kcal.mol−1; DSmax-12.1 kcal.mol−1) > 7-2OFC (DS¯ -9.7 kcal.mol−1; DSmax-12.2 kcal.mol−1) ≈ 17-2OFC (DS¯ -9.6 kcal.mol−1; DSmax-12.7 kcal.mol−1) > 1-2OFC (DS¯ -9.4 kcal.mol−1; DSmax-12.0 kcal.mol−1). The chemical potentiality was derived from quantum calculation, i.e.: 12 (ground-state energy −1122.93 a.u.; dipole moment 4.30 Debye) and 17 (ground-state energy −1047.98 a.u.; dipole moment 2.84 Debye). The suitability for biological and pesticidal applications was justified by physicochemical analyses. Together, the experimental findings evidence the biological activity and suggest the use of 1 (Benzoic acid, 3,5-dimethyl) given by its highest proportion; the computational retrievals propose further attempts to allocate the primary bio-active agent and predict 12 (Linolenic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (Z,Z,Z)) given by its favorable properties. |
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| ISSN: | 2211-7156 |