Dataset Information

In Silico and In Vitro Methods in the Characterization of Beta-Carotene as Pharmaceutical Material via Acetylcholine Esterase Inhibitory Actions.

ABSTRACT: Molecular docking is widely used in the assessment of the therapeutic potential of pharmaceutical agents. The binding properties of beta-carotene (BC) to acetylcholine esterase (AChE) proteins were characterized using the molecular docking method. The mechanism of AChE inhibition was assessed by an experimental in vitro kinetic study. In addition, the role of BC action was tested by the zebrafish embryo toxicity test (ZFET). The results of the docking ability of BC to AChE showed significant ligand binding mode. The kinetic parameter, i.e., the low AICc value shown as the compound was the competitive type of inhibition of AChE. Further, BC also showed mild toxicity at a higher dose (2200 mg/L) in ZFET assessment with changes in biomarkers. The LC₅₀ value of BC is 1811.94 mg/L. Acetylcholine esterase (AChE) plays a pivotal role in the hydrolysis of acetylcholine, which leads to the development of cognitive dysfunction. BC possesses the regulation of acetylcholine esterase (AChE) and acid phosphatase (AP) activity to prevent neurovascular dysfunction. Therefore, the characterization of BC could be used as a pharmaceutical agent for the treatment of cholinergic neurotoxicity-associated neurovascular disorders such as developmental toxicity, vascular dementia, and Alzheimer's disease due to its AChE and AP inhibitory actions.

SUBMITTER: Muthuraman A

PROVIDER: S-EPMC10254434 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

In Silico and In Vitro Methods in the Characterization of Beta-Carotene as Pharmaceutical Material via Acetylcholine Esterase Inhibitory Actions.

Muthuraman Arunachalam A Ramesh Muthusamy M Mustaffa Fazlina F Nadeem Ahmed A Nishat Shamama S Paramakrishnan Nallupillai N Lim Khian Giap KG

Molecules (Basel, Switzerland) 20230526 11

Molecular docking is widely used in the assessment of the therapeutic potential of pharmaceutical agents. The binding properties of beta-carotene (BC) to acetylcholine esterase (AChE) proteins were characterized using the molecular docking method. The mechanism of AChE inhibition was assessed by an experimental in vitro kinetic study. In addition, the role of BC action was tested by the zebrafish embryo toxicity test (ZFET). The results of the docking ability of BC to AChE showed significant lig ...[more]

PMID: 37298835

Similar Datasets

Project description:Major health issues, such as the rise in oxidative stress, incidences of Alzheimer's disease, and infections caused by antibiotic-resistant microbes, have prompted researchers to look for new therapeutics. Microbial extracts are still a good source of novel compounds for biotechnological use. The objective of the current work was to investigate marine fungal bioactive compounds with potential antibacterial, antioxidant, and acetylcholinesterase inhibitory effects. Penicillium chrysogenum strain MZ945518 was isolated from the Mediterranean Sea in Egypt. The fungus was halotolerant with a salt tolerance index of 1.3. The mycelial extract showed antifungal properties against Fusarium solani with an inhibitory percentage of 77.5 ± 0.3, followed by Rhizoctonia solani and Fusarium oxysporum with percentages of 52 ± 0.0 and 40 ± 0.5, respectively. The extract also showed antibacterial activity against both Gram-negative and Gram-positive bacterial strains using the agar diffusion technique. The fungal extract was significantly more effective with Proteus mirabilis ATCC 29906 and Micrococcus luteus ATCC 9341; inhibition zones recorded 20 and 12 mm, respectively, compared with the antibiotic gentamycin, which recorded 12 and 10 mm, respectively. The antioxidant activity of the fungus extract revealed that it successfully scavenged DPPH free radicals and recorded an IC50 of 542.5 µg/mL. Additionally, it was capable of reducing Fe3+ to Fe2+ and exhibiting chelating ability in the metal ion-chelating test. The fungal extract was identified as a crucial inhibitor of acetylcholinesterase with an inhibition percentage of 63% and an IC50 value of 60.87 µg/mL. Using gas chromatography-mass spectrometry (GC/MS), 20 metabolites were detected. The most prevalent ones were (Z)-18-octadec-9-enolide and 1,2-Benzenedicarboxylic acid, with ratios of 36.28 and 26.73%, respectively. An in silico study using molecular docking demonstrated interactions between the major metabolites and the target proteins, including: DNA Gyrase, glutathione S-transferase, and Acetylcholinesterase, confirming the extract's antimicrobial and antioxidant activity. Penicillium chrysogenum MZ945518, a halotolerant strain, has promising bioactive compounds with antibacterial, antioxidant, and acetylcholinesterase inhibitory activities.

Project description:Luffa echinata Roxb. is one of the neglected medicinal plants. It is an important source of bioactive metabolites and used in several Ayurvedic formulations. In the present analysis, mature leaves and fruits were extracted with acetone, ethanol, acetonitrile, methanol and water. Phytochemicals like total phenolic (TPC), flavonoid (TFC), tannin (TTC), alkaloid (TAC) and terpenoid (TTEC) content were analysed. Further, antioxidant (AOX) activities like 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity, 2,2'-azino-bis-(3-ethyl) benzothiazoline-6-sulfonic acid (ABTS) radical scavenging, metal chelating activity (MC), ferric reducing antioxidant power (FRAP) and phosphomolybdenum assay (PMA) were studied. Highest TPC and TFC (189.57 ± 1.9 mg TAE/g extract, 30.48 ± 0.7 mg CE/g extract, respectively) were reported from acetone extract of the leaves. Ethanolic fruit extract showed the highest TTC (13.79 ± 0.2 mg CE/g extract). Acetone and acetonitrile fruit extract revealed maximum TTEC (602.79 ± 3.5 mg UAE/g extract) and moderate TAC (19.96 ± 0.9 mg GE/g extract), respectively. In AOX, highest DPPH (50.52 ± 0.03 mg AAE/g extract) and ABTS (26.78 ± 0.03 mg TE/g extract) radical scavenging reported in methanolic extract of fruit; however, acetone extract of leaf showed highest FRAP (376.89 ± 1.95 mg Fe(II)/g extract) and PMA (326.54 ± 4.73 mg AAE/g extract). In contrast, aqueous extract of leaf and fruit revealed highest metal chelating activity (41.67 ± 0.49 mg EDTA/g extract). In anti-diabetic studies, acetonitrile extract of leaves and fruits exhibited appreciable inhibition of α-amylase (83.33%) and α-glycosidase (77.42%) enzymes. Similarly, acetyl cholinesterase (AChE) inhibition was highest in water (88.91%) and acetone (81.87%) extracts of leaf and fruits. Fruit extracts showed potent anticancer activity against breast (MCF-7) and colon (HT-29) cancer cell lines (LC50 329.36 and 385.17 µg/mL, respectively). RP-HPLC analysis revealed highest cucurbitacin B (CuB) (196.24 ± 1.4 mg/g DW), followed by cucurbitacin I (CuI) and cucurbitacin E (CuE) in the fruits (57.14 ± 4.9 and 2.03 ± 0.03 mg/g DW, respectively). RP-HPLC analysis of extracts revealed presence of gallic acid (GA), catechin (CA), vanillic acid (VA), chlorogenic acid (CHLA) and coumaric acid (COA), in which highest GA found in the fruits (1.26 ± 0.07 mg/g DW). Liquid chromatography and mass spectrometry (LC-MS) and gas chromatography-mass spectrometry (GC-MS) analysis revealed presence of bioactive compounds from various groups. Based on the present findings, it was revealed that the fruit and leaf of L. echinata can be used as potent bioresource for natural antioxidants, anti-diabetic, and anticancer drug.

Dataset Information

In Silico and In Vitro Methods in the Characterization of Beta-Carotene as Pharmaceutical Material via Acetylcholine Esterase Inhibitory Actions.

Publications

In Silico and In Vitro Methods in the Characterization of Beta-Carotene as Pharmaceutical Material via Acetylcholine Esterase Inhibitory Actions.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets