Pleiotropic Potential of Evernia prunastri Extracts and Their Main Compounds Evernic Acid and Atranorin: In Vitro and In Silico Studies DOI Creative Commons
Elżbieta Studzińska-Sroka, Magdalena Bulicz,

Marika Henkel

et al.

Molecules, Journal Year: 2023, Volume and Issue: 29(1), P. 233 - 233

Published: Dec. 31, 2023

Evernia prunastri is a lichen widely distributed in the Northern Hemisphere. Its biological properties still need to be discovered. Therefore, our paper focuses on studies of E. extracts, including its main metabolites evernic acid (EA) or atranorin (ATR). Phytochemical profiles using chromatographic analysis were confirmed. The antioxidant activity was evaluated vitro chemical tests and enzymatic cells-free tests, namely superoxide dismutase (SOD), glutathione peroxidase (GPx), reductase (GR), catalase (CAT). anti-inflammatory potential cyclooxygenase-2 (COX-2) hyaluronidase determined. neuroprotective acetylcholinesterase, (AChE), butyrylcholinesterase (BChE), tyrosinase (Tyr) estimated. hypoglycemic also confirmed (α-glucosidase). Principal component performed determine relationship between extracts. inhibitory effect EA ATR COX-2 AChE, BChE, Tyr, α-glucosidase molecular docking techniques for (besides α-glucosidase). penetration from extracts through blood–brain barrier parallel artificial membrane permeability assay test. In conclusion, depending surroundings concentration, ATR, showed attractive pleiotropic properties, which should further investigated.

Language: Английский

Molecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins DOI

Sushma Pradeep,

Shashank M. Patil,

Chandan Dharmashekara

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2022, Volume and Issue: 41(20), P. 10869 - 10884

Published: Dec. 28, 2022

The spike (S) glycoprotein and nucleocapsid (N) proteins are the crucial pathogenic of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS CoV-2) virus during its interaction with host. Even FDA-approved drugs like dexamethasone grazoprevir not able to curb viral progression inside host reported adverse effects on body metabolism. In this context, we aim report corilagin a novel, potential dual inhibitor S N from Terminalia chebula. bioactive compounds T. chebula were subjected series computational investigations including molecular docking simulations, dynamics (MD) binding free energy calculations, PASS pharmacological analysis. results obtained these studies revealed that was highly interactive (-8.9 kcal/mol) (-9.2 proteins, thereby showing inhibition activity. It also found be stable enough induce biological activity pocket target enzymes throughout simulation run for 100 ns. This is confirmed by changes in protein conformations, evaluated using landscapes. Outcomes investigation identify as lead SARS-CoV-2, which could taken near future.Communicated Ramaswamy H. Sarma.

Language: Английский

Citations

15
Cheminformatics study of some indole compounds through QSAR modeling, ADME prediction, molecular docking, and molecular dynamic simulation to identify novel inhibitors of HCV NS5B protease DOI
Stephen Ejeh, Adamu Uzairu, Gideon Adamu Shallangwa

et al.

Journal of the Indian Chemical Society, Journal Year: 2023, Volume and Issue: 100(3), P. 100955 - 100955

Published: Feb. 26, 2023

Language: Английский

Citations

8
Synthesis and docking studies of pyrazole-benzamide-benzothiazole conjugates as xanthine oxidase inhibitor candidates DOI

Nagesh Khadri M. J.,

Ramith Ramu, Mohammed Al‐Ghorbani

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1290, P. 135937 - 135937

Published: June 3, 2023

Language: Английский

Citations

8
Enzyme immobilized on magnetic fluorescent bifunctional nanoparticles for α-glucosidase inhibitors virtual screening from Agrimonia pilosa Ledeb extracts accompanied with molecular modeling DOI Open Access
Jiang Xu, Yi Qin, Xuchao Wang

et al.

Journal of Chromatography A, Journal Year: 2023, Volume and Issue: 1711, P. 464433 - 464433

Published: Oct. 6, 2023

Language: Английский

Citations

7
Pleiotropic Potential of Evernia prunastri Extracts and Their Main Compounds Evernic Acid and Atranorin: In Vitro and In Silico Studies DOI Creative Commons
Elżbieta Studzińska-Sroka, Magdalena Bulicz,

Marika Henkel

et al.

Molecules, Journal Year: 2023, Volume and Issue: 29(1), P. 233 - 233

Published: Dec. 31, 2023

Evernia prunastri is a lichen widely distributed in the Northern Hemisphere. Its biological properties still need to be discovered. Therefore, our paper focuses on studies of E. extracts, including its main metabolites evernic acid (EA) or atranorin (ATR). Phytochemical profiles using chromatographic analysis were confirmed. The antioxidant activity was evaluated vitro chemical tests and enzymatic cells-free tests, namely superoxide dismutase (SOD), glutathione peroxidase (GPx), reductase (GR), catalase (CAT). anti-inflammatory potential cyclooxygenase-2 (COX-2) hyaluronidase determined. neuroprotective acetylcholinesterase, (AChE), butyrylcholinesterase (BChE), tyrosinase (Tyr) estimated. hypoglycemic also confirmed (α-glucosidase). Principal component performed determine relationship between extracts. inhibitory effect EA ATR COX-2 AChE, BChE, Tyr, α-glucosidase molecular docking techniques for (besides α-glucosidase). penetration from extracts through blood–brain barrier parallel artificial membrane permeability assay test. In conclusion, depending surroundings concentration, ATR, showed attractive pleiotropic properties, which should further investigated.

Language: Английский

Citations

7