Metabolic profiling, ADME pharmacokinetics, molecular docking studies and antibacterial potential of Phyllantus muellerianus leaves

Abstract

Global increase in the level of antimicrobial resistance among bacterial pathogens has prompted the search for alternative treatment from medicinal plants. Phyllantus muellerianus leaves has been used traditionally against microorganisms of medical importance, hence the need to evaluate the pharmacological pathways and mode of actions using in vitro and in silico approaches. Clinical isolates of eight ( 8) microorganisms associated with urinary tract infections were obtained and identified using morphological and biochemical methods. Phyllantus muellerianus leaves were extracted and purified by solvent partitioning. Ethyl acetate fraction of PM had the highest yield and zone diameter range from 13.5 ± 1.00 to 28 ± 1.53 mm. The rate of protein leakage per time interval of Staphylococcus aureus increased from 9.29 μg/ml at 0 min to 17.43 μg/ml at 120 min while leakage in Candida albicans also increased from 8.57 μg/ml at 0 min to 70.43 μg/ml at 120 min. GCMS fingerprints, pharmacodynamics and pharmacokinetic studies revealed the active agent as quindoline, an azaindole and isotere of indoles having a binding energy of −9.1 kcal/mol. Analyses of the structural and atomic orientations of quindoline, and superimposition on ciprofloxacin, a common antibiotic revealed an interesting comparison, effecting a stronger binding affinity of Quindoline-HMG-CoA complex.

Investigation of Newly Synthesized Fluorinated Isatin-Hydrazones by In Vitro Antiproliferative Activity, Molecular Docking, ADME Analysis, and e-Pharmacophore Modeling

“…Drug–drug interactions generally result from the major cytochrome P450 (CYP) inhibition. Small molecule inhibitors of CYP3A4, 2D6, 2C19, 2C9, and 1A2 have different physicochemical and structural properties . The inhibitory properties of human Cytochrome P450 were examined using ADME studies and are presented in Table .…”

Antimicrobial Potential of Hippocratea indica Acetone Leaf Fractions against Salmonella Typhi: An in vitro and in silico Study

“…The SDF les were converted to PDB le format using OPEN BABEL software. The protein-ligand docking was executed using Autodock Vina Software, and the docking modes of the ligands and protein pairs were displayed in a hierarchy based on their binding a nities (Ismail et al, 2022;Obuotor et al, 2021]. Docking studies were conducted on 110 identi ed compounds, with two pre-established proteins as the target.…”

<i>In silico</i> study and bioprospection of the antibacterial and antioxidant effect of the essential oils of <i>Cymbopogon citratus</i> and <i>Zingiber Officinale</i> against bacteria associated with otitis media in children

“…Obuotor et al, [25] stated that in silico investigations have assisted in explaining the mechanism of action of the potential antimicrobial compounds. It has also allowed drugligand interaction studies to be performed…”

“…The method used was similar to that as described by Adukwu et al [19] and Obuotor et al, [25] with a few modifications. This assay was done to determine the lowest concentration of the oil that will inhibit microbial growth Based on the MIC results obtained, the concentrations of the essential oils that showed no growth were sub-cultured onto sterile nutrient agar plates and incubated for 48 hours for bactericidal activity.…”