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The essential oils and aroma derived from the leaves (L), stems (St), and spikes (s) of Piper nigrum L. cv. Guajarina were extracted; the essential oils were extracted using hydrodistillation (HD), and steam distillation (SD), and the aroma was obtained by simultaneous distillation and extraction (SDE). Chemical constituents were identified and quantified using GC/MS and GC-FID. Preliminary biological activity was assessed by determining the toxicity against Artemia salina Leach larvae, calculating mortality rates, and determining lethal concentration values (LC50). The predominant compounds in essential oil samples included α-pinene (0–5.6%), β-pinene (0–22.7%), limonene (0–19.3%), 35 linalool (0–5.3%), δ-elemene (0–10.1%), β-caryophyllene (0.5–21.9%), γ-elemene (7.5–33.9%), and curzerene (6.9–31.7%). Multivariate analysis, employing principal component analysis (PCA) and hierarchical cluster analysis (HCA), revealed three groups among the identified classes and two groups among individual compounds. The highest antioxidant activity was found for essential oils derived from the leaves (167.9 41 mg TE mL−1). Larvicidal potential against A. salina was observed in essential oils obtained from the leaves (LC50 6.40 μg mL−1) and spikes (LC50 6.44 μg mL−1). The in silico studies demonstrated that the main compounds can interact with acetylcholinesterase, thus showing the potential molecular interaction responsible for the toxicity of the essential oil in A. salina. [ABSTRACT FROM AUTHOR]

The objective of the current study was to evaluate the altitudinal variability in chemical compounds, nematicidal, insecticidal, herbicidal, and antifungal activity of the essential oils of H. coronarium collected from four different habitats of Tarai and Kumaun region of Uttarakhand. Essential oils were hydro-distilled from rhizomes of H. coronarium, and their yield varied from 0.05 to 0.25% (v/w). Based on GC-MS analysis, the major compounds observed were 1, 8-cineole (12.21–18.27%), coronarin E (10.20–14%), α-terpineol (5.32–10.13%), terpinen-4-ol (2.20–4.67%), α-pinene (4.90–8.77%), Z-caryophyllene (4.67–12.29%), and linalool (1.96–4.62%). To visually observe the variation in the oil composition profile of essential oils, heat map clustering, Venn diagram, and principal component analysis (PCA) were performed. To evaluate the pesticidal properties, the essential oils were tested under laboratory conditions. Additionally, significant nematicidal activity was demonstrated by essential oils against Meloidogyne incognita, good insecticidal activity against Spodoptera litura, and moderate herbicidal activity on Raphanus raphanistrum subsp. sativus, and effective antifungal activity against Fusarium oxysporum and Curvularia lunata was observed in the current investigation. [ABSTRACT FROM AUTHOR]

The essential oils (EOs) of Guatteria schomburgkiana (Gsch) and Xylopia frutescens (Xfru) (Annonaceae) were obtained by hydrodistillation, and their chemical composition was evaluated by gas chromatography-mass spectrometry (GC/MS). Herbicide activity was measured by analyzing the seed germination percentage and root and hypocotyl elongation of two invasive species: Mimosa pudica and Senna obtusifolia. The highest yield was obtained for the EO of Xfru (1.06%). The chemical composition of Gsch was characterized by the presence of the oxygenated sesquiterpenes spathulenol (22.40%) and caryophyllene oxide (14.70%). Regarding the EO of Xfru, the hydrocarbon monoterpenes α-pinene (35.73%) and β-pinene (18.90%) were the components identified with the highest concentrations. The germination of seeds of S. obtusifolia (13.33 ± 5.77%) showed higher resistance than that of seeds of M. pudica (86.67 ± 5.77%). S. obtusifolia was also more sensitive to the EO of Xfru in terms of radicle (55.22 ± 2.72%) and hypocotyl (71.12 ± 3.80%) elongation, while M. pudica showed greater sensitivity to the EO of Gsch. To screen the herbicidal activity, the molecular docking study of the major and potent compounds was performed against 4-hydroxyphenylpyruvate dioxygenase (HPPD) protein. Results showed good binding affinities and attributed the strongest inhibitory activity to δ-cadinene for the target protein. This work contributes to the study of the herbicidal properties of the EOs of species of Annonaceae from the Amazon region. [ABSTRACT FROM AUTHOR]

A comparative study of volatiles, antioxidant activity, phytotoxic activity, as well as in silico molecular docking and ADMET study, was conducted for essential oils from three Vitex species, viz., V. agnus-castus, V. negundo, and V. trifolia. Essential oils (OEs) extracted by hydrodistillation were subjected to compositional analysis using GC-MS. A total number of 37, 45, and 43 components were identified in V. agnus-castus, V. negundo, and V. trifolia, respectively. The antioxidant activity of EOs, assessed using different radical-scavenging (DPPH, H2O2 and NO), reducing power, and metal chelating assays, were found to be significant as compared with those of the standards. The phytotoxic potential of the EOs was performed in the receptor species Raphanusraphanistrum (wild radish) and the EOs showed different levels of intensity of seed germination inhibition and root and shoot length inhibition. The molecular docking study was conducted to screen the antioxidant and phytotoxic activity of the major and potent compounds against human protein target, peroxiredoxin 5, and 4-hydroxyphenylpyruvate dioxygenase protein (HPPD). Results showed good binding affinities and attributed the strongest inhibitory activity to 13-epi-manoyl oxide for both the target proteins. [ABSTRACT FROM AUTHOR]

The phytochemical analysis and potential synergistic interactions between the essential oils (EOs) of Vitex negundo L. Piper longum L. and Vitex agnus-castus L. and their pesticidal efficacy were the main focus of this study. To examine their synergistic interactions with pesticidal activities, the recovered EOs were mixed in binary and ternary combinations at similar ratios and the nematicidal activity of individual EOs and their mixtures was evaluated. Using the disc-diffusion method, antifungal activity was evaluated. For comparison means of biological activities, a two-way ANOVA was carried out, at a significance level of 5% (p < 0.05). The main EO compounds were subjected to a molecular docking investigation to look into how they interacted with target proteins in comparison with standard inhibitors physostigmine (AChE), ethacrynic acid (GST-1), and hexaconazole (CYP51). The chemical compounds of EOs were identified via GC-MS analysis. Based on GC-MS analysis β-pinene, cis -nerolidol, 2-heptyl acetate, and α-pinene were the major compounds identified in PLAO; while in VACAO viridiflorol, β-caryophyllene, and 5-(1-isopropenyl-4,5-dimethyl bicyclo [4.3.0]nonan-5-yl)-3-methyl-2-pentenol acetate were detected as main components. Similarly, 1,8-cineole, (E)-β-ocimene, α-terpinyl acetate, and (Z)-β-ocimene were identified as major compounds in VACAO. When three EOs of P. longum , V. negundo , and V. agnus-castus were mixed, pesticidal activity results revealed a high synergy. These results validate synergistic interactions amongst the studied essential oils, which may support sustainable agriculture when applied as natural products against pathogens. The molecular docking results showed good binding affinities and attributed the strongest inhibitory activity to 5-(1-isopropenyl-4,5-dimethyl bicyclo [4.3.0]nonan-5-yl)-3-methyl-2-pentenol acetate for all the target proteins. • Essential oils (EOs) from Vitex negundo L., Piper longum L., and Vitex agnus-castus L. were assessed. • Key compounds identified were α-pinene, β-pinene, β-caryophyllene, caryophyllene oxide. • EOs displayed notable dose-dependent nematicidal and antifungal activity. • Synergistic biological effects were observed on mixing the EOs. • Molecular docking revealed compound interactions with target proteins. [ABSTRACT FROM AUTHOR]

Nepeta hindostana , commonly known as the North Indian Catmint, is an important Indian aromatic and medicinal plant of family Lamiaceae. Its leaves are extensively used as cardiac tonic and gargle to cure sore throat in the form of extract or decoction. However, there are few reports on the chemical composition and biological activities of leaf essential oil, while the root essential oil has not yet been explored. In this context, the present study is aimed to characterize the chemical composition and to evaluate different biological activities of the essential oil (EO) from aerial and root part of the plant. Thus, the EOs were hydro-distilled from aerial parts (stem, leaf, flower) and roots of the plant and analyzed by GC-MS. Twenty-four and thirty-four compounds, contributing 95.5% and 90.7% of the total oil composition, were identified in aerial and root EOs, respectively. Both the oils appeared to be antioxidant via in-vitro methods. Aerial and root EOs showed albumin denaturation activity with relative IC 50 values of 20.46 ± 0.21 μg/mL and 31.79 ± 0.28 μg/mL. Root EO exhibited higher α-amylase inhibition activity (IC 50 = 10.86 ± 0.45 μg/mL) than aerial part EO (IC 50 = 25.33 ± 0.24 μg/mL). Both the EOs exerted a prominent antifeedant activity against Spilosoma obliqua. The bioactivity of the main identified compounds in the EOs were predicted using PASS (prediction of activity spectra for substances) tools. Furthermore, molecular docking studies highlighted that β-sitosterol had the most efficient binding affinity with NADPH oxidase and alpha-amylase receptors. [Display omitted] • Nepeta hindostana is an important aromatic and medicinal plant. • Essential oils (EOs) from aerial (A) and root (R) parts were analyzed by GC-MS. • m-Camphorene and methyl linoleate were mostly abundant in A and R EOs, respectively. • In-silico pass prediction and molecular docking studies were carried out. • The EOs can be explored for antioxidant, enzyme inhibition and antifeedant activity. [ABSTRACT FROM AUTHOR]

The present study involves the phytochemical analysis and assessing potential synergies among essential oils (EOs) against pests. The EOs were obtained by hydrodistillation from the aerial part (ASAO) and the root part (ASRO) of Artimisia scoparia , and from the aerial part of Centratherum punctatum (CPAO). The EOs yield ranged from 0.5 to 0.1% (v/w). The GC-MS analysis revealed the presence of 35, 43, and 49 compounds, constituting 99.2%, 98.34%, and 99.93% in ASAO, ASRO, and CPAO, respectively. Capillene was identified as the dominant compound both in ASAO and ASRO, but in variable amounts. Caryophyllene oxide (36.4%) was identified as the major component of CPAO. Pure EOs were blended in binary and ternary mixtures at ratios to analyze their synergistic effect against pests. The nematicidal activity (percent mortality and egg hatchability against Meloidogyne incognita at different concentrations was evaluated and the ternary mixture (ASAO + ASRO + CPAO) was found to be most effective at 1 μL/mL with 55.67 ± 1.41% larval immobility at 96 h of exposure. The antifeedant activity of pure and blended EOs was examined against Spodoptera litura using the leaf-dip method. Individually ASAO was most effective with 66.91% feeding inhibition, however the ternary combination showed 58.03% feeding inhibition. Moreover, molecular docking of selected volatiles (≥4% area) from the tested samples was carried out to analyze the interactions with target protein; acetylcholinesterase (AChE) and glutathione S-transferases (GST-1) and the ligands interacted favourably with the target proteins. The blending of EOs resulted in synergistic effects, enhancing their efficacy. Data acquired highlighted that A. scoparia and C. punctatum essential oils could be natural alternatives for nematode control and pest control in agriculture. • The essential oils of Artemisia scoparia and Centratherum punctatum were studied. • Synergistic effects of blended essential oils have been observed. • Nematicidal and antifeedant activities were evaluated. • Molecular docking predicted interaction with target proteins. • These essential oils could be useful for natural pest management in agriculture. [ABSTRACT FROM AUTHOR]

In the present investigation the chemical composition and biological activities of essential oils (EOs) of the five Strobilanthes species viz., S. angustifrons C. B. Clarke , S. pentastemonoid M, (Nees) T. Anderson, S. tomentosa (Nees) J.R.I.Wood, S. attenuata (Wall. ex Nees) Jacq. ex Nees and S. glutinosa (Nees) collected from different locations of Kumaon region, Uttarakhand, India were examined and reported for the first time. The essential oils were analysed for their chemical composition by GC-MS. The yield of the hydro distilled essential oils was ranging from 0.2 to 0.3% (v/w). GC-MS results revealed a wide variability in the chemical composition among the studied Strobilanthes species. Among the biological activities, highest anti-inflammatory activity was recorded for S. angustifrons EO (IC 50 = 9.6 ± 0.57 μL/mL). Highest antioxidant activity in terms of DPPH and metal chelating activity was shown by S. pentastemonoid EO (IC 50 = 15.32 ± 0.48 μL/mL and 23.29 ± 0.13 μL/mL, respectively). Highest antioxidant activity in terms of H 2 O 2 scavenging activity and highest antidiabetic activity was shown by S. attenuate EO (IC 50 = 21.82 ± 0.53 μL/mL) and S. tomentosa EO (IC 50 = 21.82 ± 0.53 μL/mL), respectively. The biological activity data revealed the significant antioxidant, anti-inflammatory and antidiabetic activities of the studied Strobilanthes species. Therefore, the essential oils of these species can be a good natural product to be used as ecofriendly antioxidant, anti-inflammatory and antidiabetic agents. • Essential oil composition of five Strobilanthes species significantly varied from each other. • Essential oils showed significant antioxidant, anti-inflammatory, antidiabetic activities. • Biological activities varied based on the chemical compositions among the populations. • Chemical constituents showed significant correlation with biological activities. [ABSTRACT FROM AUTHOR]