scholarly journals Gas Chromatography-Mass Spectrometry Coupled with Multivariate Statistical Analysis to Identify the Alpha Glucosidase Inhibitors from Flesh of Salacca zalacca Fruits and Their Molecular Docking Studies

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Mohammed S. M. Saleh ◽  
Mohammad Jamshed Siddiqui ◽  
Nabil Ali Al-Mekhlafi ◽  
Hussah Abdullah Alshwyeh ◽  
Ahmed Mediani ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Palmitic Acid ◽  
Partial Least Square ◽  
Least Square ◽  
Gas Chromatography Mass Spectrometry ◽  
Bioactive Metabolites ◽  
Inhibition Activity ◽  
Chromatography Mass Spectrometry

Fruit of salak (Salaaca zalacca) is traditionally used and commercialized as an antidiabetic agent. However, scientific evidence to prove this folk claim is quite lacking. Therefore, this research was aimed to evaluate the α-glucosidase inhibition activity of S. zalacca fruit and identify the bioactive compounds. The fruits were extracted by different ratios of ethanol and water (0, 20, 40, 60, 80, 100%, v/v) to get E0 (100% water), E20 (20% ethanol), E40 (40% ethanol), E60 (60% ethanol), E80 (80% ethanol), and E100 (100% ethanol) extracts. The extracts obtained were subjected to the α-glucosidase inhibitory assay. Gas chromatography-mass spectrometry- (GC-MS-) based metabolomics approach was used in profiling the bioactive metabolites present in the extracts. Orthogonal partial least square (OPLS) was used to correlate GC-MS data and α-glucosidase assay results to identify the possible chemical markers. All active compounds identified were subjected to molecular docking. The extracts from the S. zalacca fruit showed potent inhibition activity against α-glucosidase. The IC50 values from the α-glucosidase inhibitory assay ranged between 16 and 275 µg/ml. Overall, E60 displayed significantly higher α-glucosidase inhibition activity, while E0 showed the lowest α-glucosidase inhibition activity. Major compounds detected in S. zalacca fruits were sugars, fatty acids, and sterols, including myo-inositol, palmitic acid, stearic acid, and β-sitosterol. Moreover, the results obtained from molecular docking indicated that palmitic acid and β-sitosterol were close to the active side of the enzyme. Some of the residues that interacted include HID295, ASN259, LEU313, LYS125, PHE159, VAL216, PHE178, TYR72, TYR158, HIE315, ARG315, and PHE303. The bioassay result strongly suggests that E60 extract from S. zalacca fruits has potential α-glucosidase inhibitory activity. The hydrophobic compounds, including palmitic acid and β-sitosterol, were found to induce the α-glucosidase inhibition activity.

scholarly journals Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2402 ◽  
Author(s):  
Suganya Murugesu ◽  
Zalikha Ibrahim ◽  
Qamar-Uddin Ahmed ◽  
Nik-Idris Nik Yusoff ◽  
Bisha-Fathamah Uzir ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Acid Methyl Ester ◽  
Docking Simulation ◽  
Partial Least Square ◽  
Least Square ◽  
Gas Chromatography Mass Spectrometry ◽  
Glucosidase Inhibitors ◽  
Clinacanthus Nutans

Background: Clinacanthus nutans (C. nutans) is an Acanthaceae herbal shrub traditionally consumed to treat various diseases including diabetes in Malaysia. This study was designed to evaluate the α-glucosidase inhibitory activity of C. nutans leaves extracts, and to identify the metabolites responsible for the bioactivity. Methods: Crude extract obtained from the dried leaves using 80% methanolic solution was further partitioned using different polarity solvents. The resultant extracts were investigated for their α-glucosidase inhibitory potential followed by metabolites profiling using the gas chromatography tandem with mass spectrometry (GC-MS). Results: Multivariate data analysis was developed by correlating the bioactivity, and GC-MS data generated a suitable partial least square (PLS) model resulting in 11 bioactive compounds, namely, palmitic acid, phytol, hexadecanoic acid (methyl ester), 1-monopalmitin, stigmast-5-ene, pentadecanoic acid, heptadecanoic acid, 1-linolenoylglycerol, glycerol monostearate, alpha-tocospiro B, and stigmasterol. In-silico study via molecular docking was carried out using the crystal structure Saccharomyces cerevisiae isomaltase (PDB code: 3A4A). Interactions between the inhibitors and the protein were predicted involving residues, namely LYS156, THR310, PRO312, LEU313, GLU411, and ASN415 with hydrogen bond, while PHE314 and ARG315 with hydrophobic bonding. Conclusion: The study provides informative data on the potential α-glucosidase inhibitors identified in C. nutans leaves, indicating the plant’s therapeutic effect to manage hyperglycemia.

scholarly journals Detecting Pulmonary Oxygen Toxicity Using eNose Technology and Associations between Electronic Nose and Gas Chromatography–Mass Spectrometry Data

Metabolites ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 286
Author(s):  
Thijs T. Wingelaar ◽  
Paul Brinkman ◽  
Rianne de Vries ◽  
Pieter-Jan A.M. van Ooij ◽  
Rigo Hoencamp ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Electronic Nose ◽  
Oxygen Toxicity ◽  
Partial Least Square ◽  
Least Square ◽  
Sensor Data ◽  
Gas Chromatography Mass Spectrometry ◽  
Exhaled Breath ◽  
Chromatography Mass Spectrometry

Exposure to oxygen under increased atmospheric pressures can induce pulmonary oxygen toxicity (POT). Exhaled breath analysis using gas chromatography–mass spectrometry (GC–MS) has revealed that volatile organic compounds (VOCs) are associated with inflammation and lipoperoxidation after hyperbaric–hyperoxic exposure. Electronic nose (eNose) technology would be more suited for the detection of POT, since it is less time and resource consuming. However, it is unknown whether eNose technology can detect POT and whether eNose sensor data can be associated with VOCs of interest. In this randomized cross-over trial, the exhaled breath from divers who had made two dives of 1 h to 192.5 kPa (a depth of 9 m) with either 100% oxygen or compressed air was analyzed, at several time points, using GC–MS and eNose. We used a partial least square discriminant analysis, eNose discriminated oxygen and air dives at 30 min post dive with an area under the receiver operating characteristics curve of 79.9% (95%CI: 61.1–98.6; p = 0.003). A two-way orthogonal partial least square regression (O2PLS) model analysis revealed an R² of 0.50 between targeted VOCs obtained by GC–MS and eNose sensor data. The contribution of each sensor to the detection of targeted VOCs was also assessed using O2PLS. When all GC–MS fragments were included in the O2PLS model, this resulted in an R² of 0.08. Thus, eNose could detect POT 30 min post dive, and the correlation between targeted VOCs and eNose data could be assessed using O2PLS.

scholarly journals Identification of Antidiabetic Metabolites from Paederia foetida L. Twigs by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Study

2019 ◽  
Vol 2019 ◽  
pp. 1-14 ◽  
Author(s):  
Dai Chuan Tan ◽  
Nur Kartinee Kassim ◽  
Intan Safinar Ismail ◽  
Muhajir Hamid ◽  
Muhammad Safwan Ahamad Bustamam
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Binding Energy ◽  
Hydrophobic Interactions ◽  
Partial Least Square ◽  
Gas Chromatography Mass Spectrometry ◽  
Hexadecanoic Acid ◽  
Chromatography Mass Spectrometry ◽  
Paederia Foetida

Paederia foetida L. (Rubiaceae) is a climber which is widely distributed in Asian countries including Malaysia. The plant is traditionally used to treat various diseases including diabetes. This study is to evaluate the enzymatic inhibition activity of Paederia foetida twigs extracts and to identify the metabolites responsible for the bioactivity by gas chromatography-mass spectrometry (GC-MS) metabolomics profiling. Three different twig extracts, namely, hexane (PFH), chloroform (PFC), and methanol (PFM), were submerged for their α-amylase and α-glucosidase inhibition potential in 5 replicates for each. Results obtained from the loading column scatter plot of orthogonal partial least square (OPLS) model revealed the presence of 12 bioactive compounds, namely, dl-α-tocopherol, n-hexadecanoic acid, 2-hexyl-1-decanol, stigmastanol, 2-nonadecanone, cholest-8(14)-en-3-ol, 4,4-dimethyl-, (3β,5α)-, stigmast-4-en-3-one, stigmasterol, 1-ethyl-1-tetradecyloxy-1-silacyclohexane, ɣ-sitosterol, stigmast-7-en-3-ol, (3β,5α,24S)-, and α-monostearin. In silico molecular docking was carried out using the crystal structure α-amylase (PDB ID: 4W93) and α-glucosidase (PDB ID: 3WY1). α-Amylase-n-hexadecanoic acid exhibited the lowest binding energy of -2.28 kcal/mol with two hydrogen bonds residue, namely, LYS178 and TYR174, along with hydrophobic interactions involving PRO140, TRP134, SER132, ASP135, and LYS172. The binding interactions of α-glucosidase-n-hexadecanoic acid complex ligand also showed the lowest binding energy among 5 major compounds with the energy value of -4.04 kcal/mol. The complex consists of one hydrogen bond interacting residue, ARG437, and hydrophobic interactions with ALA444, ASP141, GLN438, GLU432, GLY374, LEU373, LEU433, LYS352, PRO347, THR445, HIS348, and PRO351. The study provides informative data on the potential antidiabetic inhibitors identified in Paederia foetida twigs, indicating the plant has the therapeutic effect properties to manage diabetes.

scholarly journals GAS CHROMATOGRAPHY–MASS SPECTROMETRY ANALYSIS, IN VITRO ACTIVITIES, AND IN SILICO MOLECULAR DOCKING OF MAJOR COMPONENTS OF MICHELIA ALBA DC ESSENTIAL OIL AND SCENTED EXTRACTS

2018 ◽  
Vol 11 (12) ◽  
pp. 499
Author(s):  
Thongchai Khammee ◽  
Amornmart Jaratrungtawee ◽  
Mayoso Kuno
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Essential Oil ◽  
Binding Energies ◽  
Mass Spectrometry Analysis ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectrometry Analysis ◽  
Chromatography Mass Spectrometry

Objective: The essential oil and scented extracts of Michelia alba DC. were analyzed by gas chromatography–mass spectrometry (GC–MS) and investigated for antidiabetic activities in vitro and in silico.Methods: The identification of steam distilled essential oil and scented extracts of M. alba was performed by GC–MS on the Agilent 7890A chromatograph couple with GC-7000 Mass Triple Quadrupole. The extractions have been evaluated the antidiabetic activities by alpha-amylase (α-amylase) assay using starch as substrates. In addition, computational molecular docking analysis of significant components was studied to understanding how selected compounds interacted with α-amylase using AutoDock 4.2.Results: The yields of M. alba of steam distilled essential oil and solvent extractions including hexane, diethyl ether, and dichloromethane were 0.16%, 0.02%, 0.47%, and 0.92%, respectively. GC–MS analysis of essential oil revealed that the main component was monoterpenoids β-linalool (65.03%). Meanwhile, 2-methylbutanoic acid was a primary in hexane extract (36.54%) and dichloromethane extract (33.07%). In the case of ether extract, the primary compound was β-linalool (37.32%) same as in essential oil. The antidiabetic activities evaluation demonstrates that essential oil and scented extracts have shown promising α-amylase inhibition activity. Essential oil from steam distillation revealed the best inhibition potential with a half maximal inhibitory concentration value of 0.67±4.7 mg/ml and their significant components demonstrated negative binding energies, indicating a high affinity to the α-amylase-binding site using molecular docking simulation.Conclusion: Data from this study suggest that essential oil and scented extracts of M. alba DC possess in vitro α-amylase activities and can be used for therapy of diabetes.

scholarly journals Investigation of bioactivities of Taxus chinensis, Taxus cuspidata, and Taxus × media by gas chromatography-mass spectrometry

2021 ◽  
Vol 16 (1) ◽  
pp. 287-296
Author(s):  
Shuqiang Zhang ◽  
Xueyan Lu ◽  
Tianyao Zheng ◽  
Xiaorui Guo ◽  
Qi Chen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Slow Growth ◽  
Principal Component ◽  
Gas Chromatography Mass Spectrometry ◽  
Bioactive Metabolites ◽  
Taxus Chinensis ◽  
Taxus Cuspidata ◽  
Anticancer Effects ◽  
Chromatography Mass Spectrometry

Abstract Taxus species have attracted much attention for their potency in cancer treatment. However, investigating the bioactivities of Taxus species is a complex task, due to their diversity, slow growth, and endangered state. The most important Taxus species in China are Taxus chinensis (T. chinensis), Taxus cuspidata (T. cuspidata), and Taxus × media (T. media), which mainly grow in the northeastern region. This article probes deep into the differences among the leaves of T. chinensis, T. cuspidata, and T. media, with the aid of gas chromatography-mass spectrometry (GC-MS). Through GC-MS, 162 compounds were detected in the samples and found to contain 35 bioactive metabolites. On this basis, 20 metabolites with significant bioactivities (antibiotic, antioxidant, anticancer, and antiaging effects) were identified via unsupervised learning of principal component analysis and supervised learning of partial least squares-discriminant analysis. The results show that T. media has the most prominent antibiotic, antioxidant, and anticancer effects, while T. cuspidata has the most diverse and abundant metabolites that slow down aging.

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