Phytochemical content and in silico molecular docking studies of A. biebersteinii and A. millefolium plants DOI
Fatih Gül, Yunus Başar, İbrahim Demirtaş

et al.

Bütünleyici ve Anadolu Tıbbı Dergisi, Journal Year: 2024, Volume and Issue: 5(2), P. 10 - 24

Published: Aug. 30, 2024

The genus Achillea L. belongs to Asteraceae, the largest family of vascular plants. species is a medicinal plant widely used in traditional medicine due bioactive compounds it contains that are distributed worldwide. In this study, we aimed examine biological activity potential plants by analyzing phytochemical content two growing on land Iğdır University campus. volatile and phenolic contents flower, stem-leaf parts A. biebersteinii millefolium harvested different periods were determined chromatographic methods (GC-MS/MS LC-MS/MS). As result GC-MS analysis, was observed presence high levels eucalyptol (43.22%) harvest time dramatically changed rates components LC-MS/MS analysis showed main constituent all materials chlorogenic acid. addition, component, acid interactions with xanthine oxidase enzyme silico molecular docking. Chlorogenic interaction calculated binding energies (-8.0 kcal/mol) MolDock score (-130.96).

Language: Английский

Antibacterial flavonoids from Tetrapleura tetraptera (Fabaceae) fruit pulp, in silico studies DOI
Godloves Fru,

Serab Khan,

Yunus Başar

et al.

South African Journal of Botany, Journal Year: 2025, Volume and Issue: 180, P. 96 - 106

Published: March 10, 2025

Citations

1
Dietary natural products as inhibitors of α-amylase and α-glucosidase: an updated review of ligand-receptor correlations validated by docking studies DOI
Maricruz Rangel‐Galván, Yesenia Pacheco‐Hernández, Edmundo Lozoya‐Gloria

et al.

Food Bioscience, Journal Year: 2024, Volume and Issue: 62, P. 105456 - 105456

Published: Nov. 13, 2024

Language: Английский

Citations

5
Phytochemical profiling, molecular docking and ADMET prediction of essential oil of Ocimum basilicum DOI Creative Commons
Yunus Başar, Mesut Gök, Ramazan Erenler

et al.

International Journal of Secondary Metabolite, Journal Year: 2025, Volume and Issue: 12(1), P. 146 - 157

Published: Jan. 19, 2025

Essential oils are widely used in pharmacology, cosmetics, and food industries, they also have biological activities such as antioxidant, anti-inflammatory, anti-rheumatic, antimicrobial. Ocimum basilicum (basil) plant has a rich content of essential oils. Hence, the stem, leaf, flower parts O. were analyzed freshly on RSH/GC-MS device to determine oil content. As result analysis, α-elemene, linalool, eucalyptol detected main components. It was observed that highest linalool part at 47.85%, leaf 44.00%. Additionally, it determined α-elemene with 12.49%. According analysis results, high amounts eucalyptol, detected. The inhibitory properties these compounds against DNA gyrase enzyme investigated by molecular docking. MolDock score (-78.72, -47.50, -88.86) binding energy (2.9, 4.6, 4.0 kcal/mol) respectively. ADME/T molecules examined; did not show any toxic effects. result, compound may be an inhibitor enzyme. In addition, can contribute economy obtaining from non-consumable flowers stem basil increasing its usability industries cleaning, etc.

Language: Английский

Citations

0
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 DOI
Mesut Gök, Yunus Başar, Semiha Yenigün

et al.

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

Citations

0
Phytochemical analysis of Robinia pseudoacacia flowers and leaf: quantitative analysis of natural compounds and molecular docking application DOI Creative Commons
Yunus Başar, İbrahim HOSAFLIOĞLU, Ramazan Erenler

et al.

Turkish Journal of Biodiversity, Journal Year: 2024, Volume and Issue: 7(1), P. 1 - 10

Published: June 26, 2024

Phenolic compounds are widely found and well-known secondary metabolites in plants. Identification, quantification of phenolic compounds, determination their biological activities reveal the unknown secrets Robinia pseudoacacia (RP) is known as white-flowered false acacia distributed Northern Anatolia Turkey. Spectrophotometric chromatographic techniques used to identify presence amount phenolics. In this study, RP flowers leaves were extracted with methanol analyzed by LC-MS/MS determine phytochemical content. Salicylic acid syringic major products flowers. extracts have been reported antibacterial activity BChE inhibitory properties. Therefore, DD peptidase enzyme properties main components salicylic investigated molecule docking (MolDock). According MolDock results, interacted was calculated a score -79.38, -71.25, binding energies -5.90, -5.40 kcal/mol respectively. -63.54, -66.18, -6.10, -5.70 As result, had higher energy its interactions enzymes. theory, can be good inhibitor.

Language: Английский

Citations

3
In Vitro Bioactivities and In Silico ADME Profile for Potential Biological Target Prediction of Selected Phytochemicals Using Six Nepeta Species DOI
Semiha Yenigün, Yunus Başar, Fatih Gül

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(18)

Published: May 6, 2024

Abstract Several Nepeta species, used in traditional uses, represent sources of valuable phytochemical composition, as well vitro biological and silico clinical activities. In the present study, antioxidant DNA protective properties methanol: chloroform (1 : 1) extracts six species were evaluated by comparison with standards. HPLC‐MS/MS analysis, main components identified rosmarinic acid, caffeic chlorogenic shikimic scutellarin. GC‐FID highest palmitate cis ‐11‐eicosenoic acid. N. aristata has greatest total phenol flavonoid contents. baytopii, aristata, italica, stenantha , nuda exhibited The nuda, italica trachonitica shown to have most potent protection activity. According result analysis extracts, ADMET studies performed. It was that palmitic acid had BBB permeability, but oleic toxic. results confirmed L. are potential natural products.

Language: Английский

Citations

2
Phytochemical content and in silico molecular docking studies of A. biebersteinii and A. millefolium plants DOI
Fatih Gül, Yunus Başar, İbrahim Demirtaş

et al.

Bütünleyici ve Anadolu Tıbbı Dergisi, Journal Year: 2024, Volume and Issue: 5(2), P. 10 - 24

Published: Aug. 30, 2024

The genus Achillea L. belongs to Asteraceae, the largest family of vascular plants. species is a medicinal plant widely used in traditional medicine due bioactive compounds it contains that are distributed worldwide. In this study, we aimed examine biological activity potential plants by analyzing phytochemical content two growing on land Iğdır University campus. volatile and phenolic contents flower, stem-leaf parts A. biebersteinii millefolium harvested different periods were determined chromatographic methods (GC-MS/MS LC-MS/MS). As result GC-MS analysis, was observed presence high levels eucalyptol (43.22%) harvest time dramatically changed rates components LC-MS/MS analysis showed main constituent all materials chlorogenic acid. addition, component, acid interactions with xanthine oxidase enzyme silico molecular docking. Chlorogenic interaction calculated binding energies (-8.0 kcal/mol) MolDock score (-130.96).

Language: Английский

Citations

0