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Analysis of Volatile Secondary Metabolites in Ocimum basilicum Cell Suspensions: Inhibition, In Silico Molecular Docking, and an ADMET Analysis against Proteolytic Enzymes of Rhynchophorus ferrugineus.

ABSTRACT: Our study's overarching goal was to determine which O. basilicum cell suspensions approach yielded the most insecticidal and R. ferrugineus-inhibitory volatile secondary metabolites. After inoculation with Verticillium dahliae as an activator, the growth kinetics were measured, and the extract was identified using GC-MS. Validation was achieved for the insecticidal efficacy of a volatile extract, the pure phenolic content against larva and adult R. ferrugineus, and the inhibitory effect on proteases (in vivo and in vitro). The volatile extract achieved an LC₅₀ of 1229 µg/mL and an LD₅₀ of 13.8 µg/larva. The LC₅₀ values for β-bergamotene, α-eudesmol, β-farnesene, linalool, 1,8-cineole, eugenol, α-guaiene, and β-caryophyllene were 1294, 1312, 1356, 1398, 1426, 1459, 1491, and 1523 g/mL, respectively. The LD₅₀ activities of α-eudesmol, linalool, 1,8-cineole, eugenol, and nerol were 12.4, 13.7, 13.9, 14.2, and 15.6 g/larva, respectively. Active volatile extract of O. basilicum inhibited trypsin proteinase, elastase, cysteine, overall protease, and metalloprotease activity with IC₅₀ values of 89.4, 101.7, 394.7, 112.4, and 535.2 µg/mL and 178.5, 192.4, 547.3, 208.3, and 924.8 µg/mL, in vitro and in vivo, respectively. There was evidence of action against total proteases (in vitro) with IC₅₀ values of 78.9, 81.2, 88.6, 90.7, 91.5, 97.6, 107.4, and 176.3 µg/mL for β-bergamotene, α-eudesmol, β-farnesene, linalool, 1,8-cineole, eugenol, α-guaiene, and β-caryophyllene, respectively. Total proteases (in vivo) are inhibited by the α-eudesmol, linalool, 1,8-cineole, eugenol, nerol, and (E)-β-ocimene, with IC₅₀ values of 162.3, 192.7, 193.1, 201.4, 248.6, and 273.2 µg/mL, respectively. ADMET and molecular docking modeling were the only two methods used to conduct in-depth computational analyses of compounds. The study recommended using an efficient cell suspension method to produce a volatile extract rich in useful secondary metabolites that may be utilized as a bio-insecticide.

SUBMITTER: Darrag HM

PROVIDER: S-EPMC9655874 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

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Analysis of Volatile Secondary Metabolites in Ocimum basilicum Cell Suspensions: Inhibition, In Silico Molecular Docking, and an ADMET Analysis against Proteolytic Enzymes of Rhynchophorus ferrugineus.

Darrag Hossam Moustafa HM Almuhanna Hani Taher HT Hakami Emadaldeen Hamad EH Alhojaily Sameer M SM

Plants (Basel, Switzerland) 20221101 21

Our study's overarching goal was to determine which O. basilicum cell suspensions approach yielded the most insecticidal and R. ferrugineus-inhibitory volatile secondary metabolites. After inoculation with Verticillium dahliae as an activator, the growth kinetics were measured, and the extract was identified using GC-MS. Validation was achieved for the insecticidal efficacy of a volatile extract, the pure phenolic content against larva and adult R. ferrugineus, and th ...[more]

PMID: 36365402

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Project description:The objective of our work is to create a practical procedure to produce in vitro cell suspensions of O. basilicum and to ascertain the factors that encourage enhanced secondary metabolite production. We investigated the impact of these metabolites on Rhynchophorus ferrugineus's adult and larval target enzymes. The explants were cultivated on Murashige and Skoog (MS) media with 0.1 to 1 mg/L plant growth regulators (PGRs) to create calluses. 2,4-Dichlorophenoxyacetic acid (2,4-D), kinetin, 1-naphthylacetic acid (NAA), and indole-3-butryic acid (IBA) at 0.5, 0.5, 0.1, and 1 mg/L, respectively, with 3% sucrose led to the highest biomass accumulation. In cell suspensions, the total phenolic content (TPC) and total flavonoid content (TFC) were 39.68 and 5.49 mg/g DW, respectively, with abiotic Verticillium dahliae as an activator. Rosmarinic acid, ursolic acid, nepetoidin A and B, salvigenin, and quercetin-3-O-rutinoside as flavonoids and phenolics were analyzed using UPLC-I TQD MS, with the highest concentrations reached after 40 days. The extract demonstrates insecticidal activity against the fourth-instar larvae of R. ferrugineus, with adults at 1197 µg/mL and 12.5 µg/larvae as LC50 and LD50 values. The extract inhibited acetylcholine esterase (AChE), acid phosphatases (ACPs), alkaline phosphatases (ALPs), and gamma-aminobutyric acid-transaminase (GABA-T) in larval tissue in vitro, with IC50 values of 124.2, 149.3, 157.8, and 204.8 µg/mL, and in vivo, with IC50 values of 157.2, 179.4, 185.3, and 241.6 µg/mL, after 24 h. Pure compounds identified the activity of the extract, showing the inhibition of AChE, ACPs, ALPs, and GABA-T with IC50 values ˂ 200 µg/mL (in vitro). The ABMET examination revealed good oral permeability, and docking tests showed that the compounds bind AChE, ACPs, ALPs, and GABA-T. These findings show that a green bioprocessing method such as an O. basilicum cell suspension is a quick and straightforward technique for producing phenolic compounds, and it may be used to develop sustainable bio-insecticides and new green procedures.

Dataset Information

Analysis of Volatile Secondary Metabolites in Ocimum basilicum Cell Suspensions: Inhibition, In Silico Molecular Docking, and an ADMET Analysis against Proteolytic Enzymes of Rhynchophorus ferrugineus.

Publications

Analysis of Volatile Secondary Metabolites in <i>Ocimum basilicum</i> Cell Suspensions: Inhibition, In Silico Molecular Docking, and an ADMET Analysis against Proteolytic Enzymes of <i>Rhynchophorus ferrugineus</i>.

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