scholarly journals In silico molecular docking analysis for potential anti-alzheimer's compounds from the methanolic leaf extract of erythroxylum monogynum using gas chromatography–mass spectrometry

2021 ◽  
pp. 101285
Author(s):  
P. Subash ◽  
Kareti Srinivasa Rao
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
In Silico ◽  
Leaf Extract ◽  
Gas Chromatography Mass Spectrometry ◽  
Docking Analysis ◽  
Chromatography Mass Spectrometry ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

scholarly journals IDENTIFICATION OF BIOACTIVE COMPOUNDS BY GAS CHROMATOGRAPHY-MASS SPECTROMETRY ANALYSIS OF SYZYGIUM JAMBOS (L.) COLLECTED FROM WESTERN GHATS REGION COIMBATORE, TAMIL NADU

2016 ◽  
Vol 10 (1) ◽  
pp. 364 ◽  
Author(s):  
Devakumar Devakumar Joseph ◽  
Keerthana Veerasamy ◽  
Sudha Siva Singaram
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Carboxylic Acid ◽  
Bioactive Compounds ◽  
Leaf Extract ◽  
Mass Spectrometry Analysis ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectrometry Analysis ◽  
Syzygium Jambos ◽  
Chromatography Mass Spectrometry

ABSTRACTObjective: The aim of this study was to investigate the presence of bioactive compounds in the methanolic leaf extract of Syzygium jambos.Methods: Collected leaves were shade dried and made into fine powder, extracted with methanol, and the methanolic extract was prepared andanalyzed for the presence of bioactive compounds by gas chromatography-mass spectrometry (GC-MS). The mass spectrum of the chromatographywas matched with NIST and WILEY Libraries.Results: The GC-MS analysis revealed the presence of 45 active compounds in the extract. From the GC-MS investigation, 1-Deoxy-d-mannitol3-methyl-2-methylsulfanyl-5-nitro-6-pyridin-4-ylpyrimidin-4-one, 3-Pentadecylphenol, 2-biphenylene carboxylic acid, Quinoline-3-carboxylic acid,and Stigmast-5-en-3-ol are important phytoconstituents which have antipyretic and antiparasitic activities.Conclusion: The present investigation revealed preliminary information on phytocompounds presented in S. jambos leaf extract which is very usefulfor the human community.Keywords: Syzygium jambos, Gas chromatography-mass spectrometry analysis, 1-Deoxy-d-mannitol, Phytoconstituents, Methanolic leaf extract.

scholarly journals EVALUATION OF GAS CHROMATOGRAPHY-MASS SPECTROMETRY AND CYTOTOXICITY OF ETHANOLIC LEAF EXTRACT OF ACACIA CAESIA (L.) WILLD. AGAINST HELA CELL LINE

2019 ◽  
Vol 12 (1) ◽  
pp. 520
Author(s):  
Sharmila S ◽  
Ramya E K
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Cytotoxic Activity ◽  
Cell Line ◽  
Leaf Extract ◽  
Gas Chromatography Mass Spectrometry ◽  
Chromatography Mass Spectrometry ◽  
Ms Analysis ◽  
Wide Range ◽  
Ethanolic Leaf Extract

Objective: The objective of this study is to analyze the bioactive compounds of the ethanolic leaf extract of Acacia caesia using gas chromatography-mass spectrometry (GC-MS) method and also screen the in vitro cytotoxic activity against HeLa-E 72 cancer cell line.Methods: The present research was carried out using GC-MS analysis, while mass spectra of the compounds found in the extract were matched with the National Institute of Standards and Technology and Wiley library. Cytotoxicity was assessed with 3-[4,5-dimethylthiazol-2-yl]2,5-diphenyltetrazolium bromide assay, and cellular morphological alterations were studied using phase contrast inverted light microscope of 400×. The ethanol extract of A. caesia was screened for their cytotoxicity at different concentrations (12.5–200 μg/ml), to determine the mean percentage (%) cell viability.Results: The results of GC/MS analysis showed the presence of 41 major compounds. In terms of percentage amounts, 1,8-diphenyl-3,4,10,11- tetrahydro[1,4]dioxino[2,3-g:5,6-g’]diisoquinoline, 6-(chloromethyl)-4-(3,4-dimethoxy-2-(phenylmethoxy)-phenyl)-3-methyl-2-yridinecarboxylate, and 2’,4’,6’-Trinitro-5’-phenyl-1,1’:3’,1”-terphenyl were predominant in the extract and have the property of antioxidant, antidepressant potential, antibacterial activity, cytotoxic, diabetic, and induced brain activity. The results of cytotoxicity at highest concentration (200 μg/ml) of the cells became rounder, shrunken and showed signs of detachment from the surface of the wells denoting cell death.Conclusions: From this study, it is obvious that A. caesia leaf extracts contain various bioactive constituents with a wide range of medicinal properties which is used to treat multiple disorders and it also gives a detailed insight about the phytochemical profile which could be exploited for the development of plant-based drugs. Further, the ethanolic extract of A. caesia exhibits potent cytotoxic activity against HeLa-E 72 cell line.

scholarly journals In –silico molecular docking analysis of prodigiosin and cycloprodigiosin as COX-2 inhibitors

SpringerPlus ◽  
2013 ◽  
Vol 2 (1) ◽  
Author(s):  
Pabba Shiva Krishna ◽  
Kompally Vani ◽  
Metuku Ram Prasad ◽  
Burra Samatha ◽  
Nidadavolu Shesha Venkata Sathya Si Bindu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Analysis ◽  
Cox 2 ◽  
In Silico Molecular Docking ◽  
Cox 2 Inhibitors ◽  
Molecular Docking Analysis

scholarly journals Synthesis, in silico molecular docking analysis, pharmacokinetic properties and evaluation of antibacterial and antioxidant activities of fluoroquinolines

BMC Chemistry ◽  
2022 ◽  
Vol 16 (1) ◽  
Author(s):  
Mona Fekadu ◽  
Digafie Zeleke ◽  
Bayan Abdi ◽  
Anuradha Guttula ◽  
Rajalakshmanan Eswaramoorthy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Topoisomerase Iiα ◽  
Docking Analysis ◽  
E Coli ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

Abstract Background Quinolines have demonstrated various biological activities such as antimalarial, antibacterial and anticancer. Hence, compounds with such scaffold have been used as lead in drug development. This project is, therefore, aimed to synthesis and evaluates some biological activities of quinoline analogs. Methods 2-Chloro-7-fluoroquinoline-3-carbaldehydes were synthesized by the application of Vilsmeier–Haack reaction. The chlorine in the fluoroquinoline-3-carbaldehyde was replaced with various nucleophiles. The aldehyde functional group was also converted to carboxylic acid and imine groups using oxidizing agent and various amines, respectively. The structures of the compounds synthesized were characterized by spectroscopic methods. Disc diffusion and DPPH assays were used to evaluate the antibacterial and antioxidant activities, respectively. The in silico molecular docking analysis of the synthesized compounds were done using AutoDock Vina against E. coli DNA Gyrase B and human topoisomerase IIα. The drug likeness properties were assessed using SwissADME and PreADMET. Results Nine novel quinoline derivatives were synthesized in good yields. The in vitro antibacterial activity of the synthesized compounds was beyond 9.3 mm inhibition zone (IZ). Compounds 4, 5, 6, 7, 8, 10, 15, and 16 exhibited activity against E. coli, P. aeruginosa, S. aureus and S. pyogenes with IZ ranging from 7.3 ± 0.67 to 15.3 ± 0.33 mm at 200 μg/mL. Compound 9 displayed IZ against three of the bacterial strains except S. aureus. The IC50 for the radical scavenging activity of the synthesized compounds were from 5.31 to 16.71 μg/mL. The binding affinities of the synthesized compounds were from − 6.1 to − 7.2 kcal/mol against E. coli DNA gyrase B and − 6.8 to − 7.4 kcal/mol against human topoisomerase IIα. All of the synthesized compounds obeyed Lipinski’s rule of five without violation. Conclusion Compounds 4, 5, 6, 7, 8, 10, 15, and 16 displayed activity against Gram positive and Gram negative bacterial strains indicating that these compounds might be used as broad spectrum bactericidal activity. Compound 8 (13.6 ± 0.22 mm) showed better IZ against P. aeruginosa compared with ciprofloxacin (10.0 ± 0.45 mm) demonstrating the potential of this compound as antibacterial agent against this strain. Compounds 5, 6, 7, 8, 9 and 10 showed comparable binding affinities in their in silico molecular docking analysis against E. coli DNA gyrase B. All of the synthesized compounds also obeyed Lipinski’s rule of five without violation which suggests these compounds as antibacterial agents for further study. Compounds 7 and 8 were proved to be a very potent radical scavenger with IC50 values of 5.31 and 5.41 μg/mL, respectively. Compound 5, 6, 8, 10 and 16 had comparable binding affinity against human topoisomerase IIα suggesting these compounds as a possible candidate for anticancer drugs.

scholarly journals PHYTOCONSTITUENTS, PIGMENTS , G.C.M.S. ANALYSIS AND ALLELOPATHY EFFECT OF ALTERNANTHERA FICOIDEA (L.) P. BEAUV

2017 ◽  
Vol 10 (2) ◽  
pp. 103 ◽  
Author(s):  
Reshma Bhagawanrao Patil ◽  
Basavaraj A Kore
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Dietary Supplements ◽  
Leaf Extract ◽  
Herbal Medicines ◽  
Gas Chromatography Mass Spectrometry ◽  
Phytochemical Analysis ◽  
Standard Methods ◽  
Chromatography Mass Spectrometry ◽  
Solvent Systems

Objective: The aim was to investigate phytoconstituents, composition of pigments, gas chromatography mass spectrometry (GCMS) and allelopathy of Alternanthera ficoidea (L.) P. Beauv.Methods: Qualitative phytochemical analysis was carried out by the method of Paech and Tracey using five different solvent systems (D.W., ether, chloroform, ethanol, and methanol). Methanol leaf extract of this plant was analyzed using GCMS. Chlorophylls, carotenoid, and polyphenols were estimated by following standard methods. Allelopathy effect was studied using leaf leachets on seeds of jowar and mung.Result and Conclusion: Investigation of above parameters in A. ficoidea showed presence of large amount of pharmaceutically important phytochemicals like tannins, saponins, phytols, carotenoids, xanthophylls and polyphenols. It indicates that this weed can be used in herbal medicines and dietary supplements. Since this weed is showing allelopathy effect it should be eradicated from fields before it spreads and occupies the place meant for crop plants.Keywords: Allelopathy, Alternanthera ficoidea, Exotic weed, Phytochemicals.

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.

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