AUTHOR=Alhaithloul Haifa A. S. , Alqahtani Mesfer M. , Abdein Mohamed A. , Ahmed Mohamed A. I. , Hesham Abd El-Latif , Aljameeli Mohammad M. E. , Al Mozini Reem N. , Gharsan Fatehia N. , Hussien Suzan M. , El-Amier Yasser A. 

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

JOURNAL=Frontiers in Plant Science

VOLUME=14

YEAR=2023

URL=https://www.frontiersin.org/journals/plant-science/articles/10.3389/fpls.2023.1155698

DOI=10.3389/fpls.2023.1155698

ISSN=1664-462X

ABSTRACT=<p>This study aimed to employ GC–MS to assess the chemical composition of MeOH leaf extracts of <italic>R. officinalis</italic> and <italic>A. indica</italic> 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 <italic>R. officinalis</italic> and <italic>A. indica</italic>, respectively, using this method. In <italic>R. officinalis</italic> extract, limonene is typically positioned as the main component (23.03%), while the main chemicals identified in <italic>A. indica</italic> 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 <italic>R. officinalis</italic> and <italic>A. indica</italic> exhibited different toxicity against the stored grain pest <italic>T. castaneum</italic>, with LC<sub>50</sub> 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 <italic>A. indica</italic> extract showed the highest levels of repellent action (81.4% and 93.4%), and the <italic>R. officinalis</italic> extract showed a good repellent rate (64.9% and 80.7%) against <italic>T. castenum</italic> larvae. With an IC<sub>50</sub> 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 <italic>R. officinalis</italic> and <italic>A. indica</italic> were more effective against <italic>S. aureus</italic> than <italic>E. coli</italic>. To determine how the investigated chemicals attach to the active sites of <italic>E. coli</italic> DNA gyrase A and <italic>S</italic>. <italic>aureus</italic> 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.</p>