Assessing the Efficacy of Acanthoic Acid Isolated from Acanthopanax koreanum Nakai in Male Infertility: An In Vivo and In Silico Approach DOI Creative Commons
Nguyen Viet Phong, Hyosung Kim, Hyun-Jung Park

et al.

Current Issues in Molecular Biology, Journal Year: 2024, Volume and Issue: 46(7), P. 7411 - 7429

Published: July 13, 2024

Acanthoic acid, a diterpene isolated from the root bark of Acanthopanax koreanum Nakai, possesses diverse pharmacological activities, including anti-inflammatory, anti-diabetic, gastrointestinal protection, and cardiovascular protection. This study is first to investigate egg-hatching rates Drosophila melanogaster affected by acanthoic acid. Notably, male flies supplemented with 10 μM acid exhibited strong increase in hatching compared controls under adverse temperature conditions, suggesting potential protective effect against environmental stressors. Molecular docking simulations revealed binding affinities specific interactions between proteins related infertility, SHBG, ADAM17, DNase I, affinity values −10.2, −6.8, −5.8 kcal/mol, respectively. Following studies, molecular dynamic were conducted for duration 100 ns examine stability these interactions. Additionally, total energy analysis decomposition offered insights into underlying energetic components identified key contributing residues.

Language: Английский

Identification of Novel Progesterone Receptor (PR) Inhibitors (Homo sapiens) from Metabolites of Biotransformation Fungal: A Bioinformatics Approach DOI Creative Commons

Janaína de Araújo E. Dourado,

Samuel Q. Lopes,

David Esteban Quintero Jimenez

et al.

Pharmaceuticals, Journal Year: 2025, Volume and Issue: 18(2), P. 136 - 136

Published: Jan. 21, 2025

Background/Objectives: Steroids have demonstrated selective cytotoxic properties against tumor cells. The pro-gesterone receptor (PR) plays a vital role in the proliferation, cell differentiation, and maintenance of female reproductive tissue, its malfunction can lead to breast cancer. use biocatalytic method by filamentous fungi has sparked interest obtained steroids due advantages process. Methods: Pharmacokinetic toxicological (rat mouse), molecular docking simulation studies, prediction spectrum biological activity were performed select molecules with potential for PR inhibition, from 155 biotransformed products progesterone. Subsequently, chemical structures subjected an evaluation their pharmacokinetic and, application ADMET filters. Results: Androstenedione, 17α-hydroxyprogesterone, dihydrotestosterone, process biotransformation different fungi, showed good profiles low toxicity compared control groups. in-silico data associated studies revealed best binding affinity similarity interactions these human progesterone target. Thus, results highlight great investigate descriptors attribution anti-cancer activities. Conclusions: process, provide important as product biotransformation, such androstenedione, dihydrotestosterone. In this study we that antineoplastic (breast cancer).

Language: Английский

Citations

0
Novel 1,2,4-triazole-derived Schiff base derivatives: Design, synthesis, and multi-enzyme targeting potential for therapeutic applications DOI

Ibrahim Ozcan,

Hakan Alıcı, Parham Taslimi

et al.

Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 157, P. 108246 - 108246

Published: Feb. 5, 2025

Language: Английский

Citations

0
In silico screening and Molecular Dynamic simulations of FDA-Approved drugs as an inhibitor of Trypanothione Reductase of Leishmania donovani DOI

Pooja Beniwal,

Chandra Kanta Bhusal,

Gajendra Choudhary

et al.

Experimental Parasitology, Journal Year: 2025, Volume and Issue: unknown, P. 108942 - 108942

Published: March 1, 2025

Language: Английский

Citations

0
Study of natto extract for the amelioration of dinitrochlorobenzene-induced atopic dermatitis by integrating untargeted metabolomics, network pharmacology, and molecular simulation DOI
Jin Wang,

Z.H.A.N.G. Li-Wen,

K.U.A.N.G. Zhe-Lin

et al.

Food Bioscience, Journal Year: 2025, Volume and Issue: unknown, P. 106510 - 106510

Published: April 1, 2025

Language: Английский

Citations

0
Assessing the Efficacy of Acanthoic Acid Isolated from Acanthopanax koreanum Nakai in Male Infertility: An In Vivo and In Silico Approach DOI Creative Commons
Nguyen Viet Phong, Hyosung Kim, Hyun-Jung Park

et al.

Current Issues in Molecular Biology, Journal Year: 2024, Volume and Issue: 46(7), P. 7411 - 7429

Published: July 13, 2024

Acanthoic acid, a diterpene isolated from the root bark of Acanthopanax koreanum Nakai, possesses diverse pharmacological activities, including anti-inflammatory, anti-diabetic, gastrointestinal protection, and cardiovascular protection. This study is first to investigate egg-hatching rates Drosophila melanogaster affected by acanthoic acid. Notably, male flies supplemented with 10 μM acid exhibited strong increase in hatching compared controls under adverse temperature conditions, suggesting potential protective effect against environmental stressors. Molecular docking simulations revealed binding affinities specific interactions between proteins related infertility, SHBG, ADAM17, DNase I, affinity values −10.2, −6.8, −5.8 kcal/mol, respectively. Following studies, molecular dynamic were conducted for duration 100 ns examine stability these interactions. Additionally, total energy analysis decomposition offered insights into underlying energetic components identified key contributing residues.

Language: Английский

Citations

1