In vitro bioactivities and in silico enzyme interactions of abietatrien-3 β -ol by bio-guided isolation from Nepeta italica subsp. italica

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 24

Published: March 5, 2024

Abietatrien-3β-ol (ATO) was isolated from the aerial part of Nepeta italica subsp. methanol-chloroform extract and studied antioxidant, enzyme inhibition, DNA protection activities. The plant fractionated by silica gel column chromatography using four different solvents. After active chloroform fraction divided into six subfractions under guidance bioactivity, ATO fourth subfraction. molecular structure determined NMR techniques confirmed with literature data. In antioxidant test, showed excellent DPPH˙ (IC50-1.18 ± 0.11 µg/mL), ABTS˙+ (IC50-1.82 0.00 metal chelating (IC50-2.90 0.05 superoxide anion scavenging (IC50-11.59 0.27 reducing power (A0.5-21.09 1.42 H2O2 (A0.5-57.81 4.54 phosphomolybdenum (A0.5-124.23 0.69 µg/mL) activities when compared to standards. potential also found be strong in Form I (47.89%) II (4.56%) formations. had high inhibitions AChE (IC50-1.25 0.04 BChE (IC50-1.26 0.03 lipase (IC50-7.58 tyrosinase (IC50-9.60 µg/mL). docking studies, a binding affinity α-amylase (−8.80 kcal/mol), (−8.10 urease kcal/mol) enzymes. addition, detailing interaction key enzymes that give best interactions through dynamics performing ADMET DFT calculations, it tried explain could suitable drug candidate. light these is thought an effective inhibitor protective molecule against oxidation its properties.

Language: Английский

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A potential DNA protector, enzyme inhibitor and in silico studies of daucosterol isolated from six Nepeta species

Process Biochemistry, Journal Year: 2024, Volume and Issue: 143, P. 234 - 247

Published: May 6, 2024

Language: Английский

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Isolation, characterization and evaluation of oxypeucedanin and osthol from local endemic Prangos aricakensis Behçet and Yapar root as antioxidant, enzyme inhibitory, antibacterial and DNA protection: molecular docking and DFT approaches

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 18

Published: Jan. 12, 2024

Prangos species were previously used against many disorders due to their chemical component. aricakensis Behçet & Yapar is a newly discovered local endemic in Turkey's eastern region, and there no research on P. the literature. In this work, oxypeucedanin osthol molecules have been isolated from root part of for first time. Oxypeucedanin structures elucidated by 1D 2D NMR analysis. For bioactivities determination, antioxidant (DPPH· ABTS·+ scavenging), enzyme inhibition (AChE, BChE, tyrosinase, urease), antibacterial DNA protection activity studies applied both compared with standard drug molecules, after applying kinetic assays silico approaches clarify mechanism action enzymes, using molecular docking density functional theory (DFT). (2.19 ± 0.38 µg/mL) (4.57 1.28 exhibited better than standards DPPH∙ scavenging activity. Osthol (11.76 0.59 showed tyrosinase effect kojic acid (12.82 0.91 µg/mL), (3.03 0.01 urease thiourea (5.37 1.86 µg/mL). Our results that molecule was an excellent skin protective agent while could be remarkable antiulcer agent. Therefore, although study its field, it remained vitro stages thought pave way vivo future.

Language: Английский

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Characterization and Comparative Investigation of In Vitro Bioactivities for Lactuca anatolica Root Aqueous Extract and Their Green-Chemical Synthesized Nanoparticles; Molecular Docking Studies

BioNanoScience, Journal Year: 2024, Volume and Issue: 14(3), P. 2854 - 2871

Published: May 25, 2024

Language: Английский

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Phytochemical profiling, molecular docking and ADMET prediction of crude extract of Atriplex nitens Schkuhr for the screening of antioxidant and urease inhibitory

International Journal of Chemistry and Technology, Journal Year: 2023, Volume and Issue: 8(1), P. 60 - 68

Published: Dec. 31, 2023

Atriplex nitens Schkuhr (ANS), which grows naturally in arid and semi-arid regions of the world, is highly resistant to drought salty environments used as food animal feed. This study first performed phytochemical analysis antioxidant urease inhibition activities on obtained methanol crude extract ANS. The catechin isoquercitrin were detected main compounds according LC-MS/MS results. Oleic acid methyl ester (31.71%), palmitic (25.87%), linoleic (19.61%), nonacosane (16.81%) GC-MS/MS extract. Posphomolybdenum reducing, DPPH˙ scavenging, found effective at 67.27±23.83, 7.85±0.44 6.58±0.48 µg/mL, respectively, ANS In this investigation, biological activity chemical composition initially examined. Molecular docking ADMET prediction plant's two most abundant components. It was that interaction with (MolDock score-121.42, binding affinity -8.60, constant 0.62 µM) determined a higher than. These components have negligible potential for toxicity. Boiled Egg plot indicates significant GIa catechin. However, does not exhibit BBB or GLa permeability. component isoquercitrine may be against gastric diseases, it supported observed systems.

Language: Английский

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Bioactive Apigenin‐7‐O‐β‐Glucoside and Rosmarinic Acid Molecules From Two Nepeta Species: Bioactivity‐Guided Isolation, In Vitro Evaluations, Pharmacokinetic and In Silico Approaches as Metabolic Enzyme Inhibition Agents

Phytochemical Analysis, Journal Year: 2025, Volume and Issue: unknown

Published: April 27, 2025

ABSTRACT Introduction In this study, apigenin‐7‐ O ‐ β ‐glucoside (AGL) was isolated from Nepeta nuda ; also, rosmarinic acid (RA) N. aristata and . Objectives The aim of study is to investigate the enzyme inhibitory, DNA protective, antibacterial effects AGL RA two species. Material Methods 1D 2D NMR spectra an MS chromatogram were recorded identify RA. protection activities, inhibition, kinetics investigated Molecular interactions, molecular dynamics (MD) simulations, mechanics Poisson–Boltzmann surface area (MM‐PBSA) calculations, density functional theory (DFT), electrostatic potential (MEP) analyses, prediction activity for substances (PASS) predictions first time evaluate results. Results context, inhibitory properties higher in urease, α‐amylase, tyrosinase, whereas has a on lipase, CA, urease. addition, showed effective antimicrobial against Staphylococcus aureus , while it also deoxyribose protective activities. stability complex formed by urease with tyrosinase α‐amylase determined MD energy results evaluated MM‐PBSA analysis. DFT, MEP analysis, PASS that have soft structure can easily exchange electrons. Conclusion According obtained current explored as drug model.

Language: Английский

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Inhibition potential against butyrylcholinesterase of stilbenes, bibenzyls, and dihydrophenanthrenes from Pholidota chinensis

Medicinal Chemistry Research, Journal Year: 2025, Volume and Issue: unknown

Published: May 10, 2025

Language: Английский

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Comprehensive evaluation of Ixoroside: An iridoid glycoside from Nepeta aristata and N. baytopii , assessing antioxidant, antimicrobial, enzyme inhibitory, DNA protective properties, with computational and pharmacokinetic analyses

Journal of Biologically Active Products from Nature, Journal Year: 2024, Volume and Issue: 14(3), P. 286 - 315

Published: May 3, 2024

AbstractIxoroside, an iridoid glycoside, was isolated from two endemic plants, Nepeta aristata and baytopii its structure elucidated by comprehensive analysis with NMR mass spectrophotometers. It observed that the compound exhibited strong antioxidant activity in phosphomolybdenum-reducing power (55.65±0.02 μg/mL), H2O2 (2.97±0.50 superoxide anion scavenging (11.31±0.19 μg/mL) activities. has also been noted ixoroside molecule enzyme inhibitor (7.01±0.001 μg/mL for urease, 19.06±0.51 AChE, 9.90±0.5 BChE, 16.87±0.08 α-amylase, 4.11±0.36 α-glucosidase 2.23±0.001 tyrosinase) DNA protective effect (55.14% Form I) antibacterial (10 mm against K. pneumoniae, 9.00 E. faecalis 11.00 S. aureus, 128 coli faecalis). In silico studies, density functional theory (DFT) molecular docking were performed to elucidate interaction enzymes. inhibition kinetics, urease (Ki, 0.11 mM, mixed-uncompetitive), 0.10 noncompetitive) tyrosinase noncompetitive). Additionally, BChE interact strongly binding constants of 0.49, 1.19 3.15 μM docking. Moreover, pharmacological properties examined adsorption, distribution, metabolism, excretion toxicity (ADMET) showed drug-like properties.GRAPHICAL ABSTRACTDisplay full sizeKeywords: baytopiiIxorosideAntioxidant inhibitionDNA protectionIn studies Supplementary informationTable S1-S8 are given supplementary file.

Language: Английский

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Synthesis, spectral characterization and biological activities of o,o'-dihydroxyazo compounds containing gallic acid: Molecular docking and dynamics simulation and MM-PBSA studies

Journal of the Indian Chemical Society, Journal Year: 2024, Volume and Issue: 101(11), P. 101414 - 101414

Published: Oct. 9, 2024

Language: Английский

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Antimicrobial activities and enzyme inhibition effects of Nepeta species

Current Perspectives on Medicinal and Aromatic Plants (CUPMAP), Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 25, 2024

Various Nepeta species, widely used among the public, have valuable phytochemical contents and clinical biological activities. For this reason, our study examined enzyme inhibition antibacterial properties of methanol: chloroform (1:1) extracts six species. N. aristata showed a higher inhibitory effect than standard drug on seven eight enzymes studied. baytopii had high urease lipase. It was determined that italica inhibited other except for urease, CA, In addition, BChE is also only effective plant. nuda subsp. albiflora has inhibiting AChE, stenantha trachonitica effects tyrosinase. disc diffusion method activity, against B. cereus activity. The antimicrobial activity extract P. aerugonisa K. pneumoniae. Additionally, when looking at minimum concentration were most bacteria. This research are natural products with antioxidant

Language: Английский

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