Rosemary and neem methanolic extract: antioxidant, cytotoxic, and larvicidal activities supported by chemical composition and molecular docking simulations

Abstract

This study aimed to employ GC–MS to assess the chemical composition of MeOH leaf extracts of R. officinalis and A. indica and evaluate their insecticidal, antioxidant, and antibacterial activities. Twelve components, representing 98.61% and 100% of the total volatile compounds, were deduced from the extracted R. officinalis and A. indica, respectively, using this method. In R. officinalis extract, limonene is typically positioned as the main component (23.03%), while the main chemicals identified in A. indica extract were methyl (E)-octadec-13-enoate (23.20%) and (2R)-1,3,8-trimethyl-4-propyl-5-ethyl-2-(1-hydroxyethyl)-7-methoxycardonylethyl-6-methylenecarbonyl-porphyrin (23.03%). Both extracts of R. officinalis and A. indica exhibited different toxicity against the stored grain pest T. castaneum, with LC50 values of 1.470 and 2.588 mg/ml, respectively. Additionally, after 4 and 5 h of treatment at a concentration of 0.2 mg/ml, the A. indica extract showed the highest levels of repellent action (81.4% and 93.4%), and the R. officinalis extract showed a good repellent rate (64.9% and 80.7%) against T. castenum larvae. With an IC50 value of 35.83 and 28.68 mg/L and a radical scavenging activity percentage of 67.76% and 72.35%, the leaf extract was found to be the most potent plant extract when tested for DPPH antioxidant activity. Overall results showed that MeOH extracts of R. officinalis and A. indica were more effective against S. aureus than E. coli. To determine how the investigated chemicals attach to the active sites of E. coli DNA gyrase A and S. aureus undecaprenyl diphosphate synthase, docking studies were carried out. The consensus score analysis showed that limonene exhibits the best binding energy with both enzymes in docking analysis and more stability in molecular dynamics simulations. The RMSD was obtained at 20.6 and 4.199 (Kcal/mole). The two compounds were successfully used in molecular dynamics simulation research to generate stable complexes with DNA gyrase A.

Chemical Composition Antioxidant and Anti-Inflammatory Activities of Myrtus communis L. Leaf Extract: Forecasting ADMET Profiling and Anti-Inflammatory Targets Using Molecular Docking Tools

“…The antioxidant properties of plants are frequently associated with the polyphenolic content of aromatic amines, phenolic acids, essential oils, flavonoids, proanthocyanins, and bioactive compounds [ 63 , 64 ], which can act as electron donors and react with free radicals to transform them into more stable products and prevent radical chain reactions [ 65 ]. The higher antioxidant power of MMEx may support the substantial amount of cell-reinforcing chemicals present in our extract [ 66 ].…”

Response of Rosemary (Rosmarinus officinalis) Plants to Riboflavin Foliar Application: Improvement in Growth, Nutrient Content, Antioxidant Enzyme System, Essential Oil Production, and Its Antioxidant Potential

“…Rosemary is an aromatic herb; its extract and oil are widely used due to their safe and eco-friendly properties (Xylia et al, 2022;Anuradha & Bharadvaja, 2023). Furthermore, it is a valuable source of various bioactive phytochemicals (Miljanović et al, 2023), and it exhibits antimicrobial, antitumor, and antioxidant characteristics (Alhaithloul et al, 2023;Habtemariam, 2023;Huang et al, 2023). Riboflavin (vitamin B2) is a precursor for the flavo-coenzymes flavin adenine dinucleotide (FAD) and flavin mononucleotide (FMN), which constitute important redox cofactors in plants (Fischer & Bacher, 2011).…”

Enhanced Antioxidant and Neuroprotective Properties of Pterostilbene (Resveratrol Derivative) in Amorphous Solid Dispersions

“…In another study [ 48 ], both experimental and theoretical analyses verified that atranorin possesses a high capacity to inhibit AChE. Alhaithloul et al [ 49 ] utilized molecular docking to show that limonene (the main compound in the rosemary methanolic extract) forms stable complexes with DNA gyrase A.…”