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 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 ; D S max -12.9 kcal.mol −1 ) > 12-2OFC ( DS ¯ -9.9 kcal.mol −1 ; D S max -12.1 kcal.mol −1 ) > 7-2OFC ( DS ¯ -9.7 kcal.mol −1 ; D S max -12.2 kcal.mol −1 ) ≈ 17-2OFC ( DS ¯ -9.6 kcal.mol −1 ; D S max -12.7 kcal.mol −1 ) > 1-2OFC ( DS ¯ -9.4 kcal.mol −1 ; D S max -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.