Antimicrobial, antioxidant, α-amylase and α-glucosidase inhibitory activities of a chemically characterized essential oil from Lavandula angustifolia Mill.,: in vitro and in silico investigations

Comprehensive analysis of different solvent extracts of Ferula communis L. fruit reveals phenolic compounds and their biological properties via in vitro and in silico assays

“…Binding energies in Kcal/mol are primarily negative and do not exceed the − 5.000 kcal/mol threshold, demonstrating molecular stability 52 . These results are consistent with those of Jeddi et al 53 , who demonstrated antioxidant and antibacterial effects toward the same targeted receptors, NADPH oxidase and FimH lectin proteins, for two major compounds of the essential oil extracted from the mill of Lavandula angustifolia. In that study, the major compounds in F. communis extracts were similarly docked to the active sites of each responsible protein, sharing broadly equivalent intermolecular interactions.…”

New Triazole-Isoxazole Hybrids as Antibacterial Agents: Design, Synthesis, Characterization, In Vitro, and In Silico Studies

“…In silico investigation applied to the synthesized molecule labeled 7b reveals that all physicochemical properties satisfy Lipinski’s five rules, such that the molecular weight does not exceed the critical weight of 500 g/mol, the molar refractive index is in the range: 40 ≤ MR ≤ 130, the lipophilicity is given by a partition coefficient of less than 5, and the numbers of hydrogen bond acceptors and donors are less than 10 and 5, respectively, as shown in Table 4 . The compound under study is therefore a small molecule that closely resembles drug candidates [ 50 , 51 , 52 ], Furthermore, ADMET pharmacokinetic characteristics show a desirable profile of the examined compound, substantiated by an excellent human intestinal absorption (HIA of 96.39%), with significant permeability to the central nervous system (CNS) and the blood–brain barrier (BBB) [ 53 ]. Moreover, its metabolism on human cytochromes confirm that it is predicted as a potent inhibitor of 2C9, 2C19, and 3A4 cytochromes.…”

Petroselinum crispum L., essential oil as promising source of bioactive compounds, antioxidant, antimicrobial activities: In vitro and in silico predictions

“…To investigate the inhibition mechanism of molecules extracted from Petroselinum crispum essential oil towards the protein targets, the molecular docking technique was performed using Discovery Studio 2021 [ 27 ] and Autodock 4.2 software [ 28 ], based on the standard protocol of (ligand-protein) complex preparation as clearly stated and recognized in the literature [ 29 ], in which the major compounds of PC-Eo were docked to NADPH oxidase from Lactobacillus Sanfranciscensis [ 30 ], sterol 14-alpha demethylase (CYP51) from Candida Albicans [ 31 ], and DNA Gyrase-B from Escherichia-Coli [ 32 ], as targeted receptors coded in proteins data bank (PDB) basis by 2CDU.pdb, 5TZ1.pdb, and 6F86.pdb, which were extracted by X-ray diffraction method with good resolutions of 1.80 Å, 2.00 Å, and 1.90 Å, respectively.…”