Comparison of PDE-5 inhibitors used in erectile dysfunction with some candidate molecules: A study involving molecular docking, ADMET, DFT, biological target, and activity DOI Creative Commons
Süleyman Sağır, Velid Ünsal, Erkan Öner

et al.

BMC Urology, Journal Year: 2025, Volume and Issue: 25(1)

Published: March 11, 2025

Erectile dysfunction (ED) is a urological condition defined as the inability of man to achieve or maintain an erection. This negatively affects his sexual performance and partner. Phosphodiesterase type 5 (PDE5) inhibitors are commonly used treat ED. Arginase II plays important role in regulating L-arginine NO synthase smooth muscle human corpus cavernosum penis. molecule essential for variety functions, including arterial blood pressure, penile erection, energy balance. Substances such vardenafil, alprostadil, papaverine, resveratrol increase production, thereby supporting function vascular health. Additionally, donors L-arginine, L-citrulline, α-lipoic acid provide effective alternatives when combination with PDE5 inhibitors. Medications treatment ED include papaverine. In addition, although molecules citrulline, resveratrol, alpha-lipoic acid, rutin thought play ED, their pharmacological molecular effects have not been sufficiently elucidated. The aim this study was investigate these by computer-based calculations, obtain new information about them inspire strategies physicochemical, pharmacokinetic properties compounds were determined SwissADME software, ADMET (absorption, distribution, metabolism, excretion toxicity) data ADMETlab 3.0 software. Biological target activity obtained MolPredictX PASS Online While Gaussian 09 program DFT PyMOL, AutodockTools 4.2.6, AutoDock Vina, Biovia Discovery programs docking studies. It found that well absorbed from intestine, while showed limited absorption. When metabolic risks evaluated, citrulline lower toxicity. Molecular results remarkable. electronic explained calculations. low toxicity positive therapeutic effects. stand out promising candidates future research. Although promising, unfortunately potential interactions require further investigation. learn more conduct research improve efficacy. calculations predictions, drug interactions, pharmacokinetics should be carefully evaluated.

Language: Английский

A comprehensive analysis of Arum dioscoridis plant leaf extract as a corrosion inhibitor for mild steel in 1 M HCl: Synthesis, characterization, surface analysis observations, experimental and DFT studies DOI
Ali Döner, Reşit Yıldız, Selim Arslanhan

et al.

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2025, Volume and Issue: 169, P. 105955 - 105955

Published: Jan. 19, 2025

Language: Английский

Citations

6
Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study DOI Creative Commons
Velid Ünsal, Reşit Yıldız, Aziz Korkmaz

et al.

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: Jan. 3, 2025

This study investigates the phenolic compounds (PC), volatile (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from Turkish variety "Sarı Ulak", along with ADMET, DFT, molecular docking, gene network analyses significant molecules identified within EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) assessed via spectrophotometry. The analysis revealed a complex composition 40 compounds, estragole, 7-hydroxyheptene-1, 3-methoxycinnamaldehyde as primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, vanillic acid emerged main constituents, hydroxytyrosol apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein pinoresinol strong binding affinities, though only hydroxytyrosol, fully met Lipinski other drug-likeness criteria. DFT showed that have notable dipole moments, reflecting polar asymmetrical structures. KEGG enrichment further linked key like pathways related lipid metabolism atherosclerosis, underscoring their potential bioactivity relevance in health-related applications.

Language: Английский

Citations

3
Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity DOI Creative Commons
Velid Ünsal, Erkan Öner, Reşit Yıldız

et al.

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: Jan. 4, 2025

Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, these famous molecules never with calculations. The histamine-1 receptor (H1R) belongs to family rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies other pathophysiological diseases. In this study, pharmacological activities FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine fexofenadine) C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets were compared calculating. Since drug development is an extremely risky, costly time-consuming process, data obtained study will facilitate guide future studies. It also enable researchers focus on most promising compounds, providing effective design strategy. Their activity was carried out using computer-based computational techniques including DFT, analysis, targeting, methods. best binding sites Desloratadine, Levocetirizine, Fexofenadine, Quercetin, curcumin, ligands Desmoglein 1, Human Histamine receptor, IgE IL13 protons determined docking method energy interaction states analyzed. Fexofenadine Quercetin ligand showed affinity. Melatonin had Caco-2 permeability PPB values CAPE Curcumin at optimal levels. On OATP1B1 OATP1B3 curcumin found strong inhibition effects BCRP. highest CYP1A2, while CYP2C19 CYP2C9. be safer terms cardiac toxicity mutagenic risks, Desloratadine Levocetirizine high risks neurotoxicity hematotoxicity, noted for its enzyme inhibitory low hERG blockade, DILI, cytotoxicity pointed various safety concerns. This demonstrated potential machine learning methods understanding discovering blockers. results provide important clues strategies clinical use light data, are remarkable molecules.

Language: Английский

Citations

1
Thorough examination of Polygonum aviculare L. plant leaf extract as a green corrosion inhibitor for mild steel in 1M HCl: Synthesis, characterization, observations from surface analysis, experimental and DFT studies DOI
Alparslan Kartal, Reşit Yıldız, Ali Döner

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114241 - 114241

Published: March 1, 2025

Language: Английский

Citations

0
Comparison of PDE-5 inhibitors used in erectile dysfunction with some candidate molecules: A study involving molecular docking, ADMET, DFT, biological target, and activity DOI Creative Commons
Süleyman Sağır, Velid Ünsal, Erkan Öner

et al.

BMC Urology, Journal Year: 2025, Volume and Issue: 25(1)

Published: March 11, 2025

Erectile dysfunction (ED) is a urological condition defined as the inability of man to achieve or maintain an erection. This negatively affects his sexual performance and partner. Phosphodiesterase type 5 (PDE5) inhibitors are commonly used treat ED. Arginase II plays important role in regulating L-arginine NO synthase smooth muscle human corpus cavernosum penis. molecule essential for variety functions, including arterial blood pressure, penile erection, energy balance. Substances such vardenafil, alprostadil, papaverine, resveratrol increase production, thereby supporting function vascular health. Additionally, donors L-arginine, L-citrulline, α-lipoic acid provide effective alternatives when combination with PDE5 inhibitors. Medications treatment ED include papaverine. In addition, although molecules citrulline, resveratrol, alpha-lipoic acid, rutin thought play ED, their pharmacological molecular effects have not been sufficiently elucidated. The aim this study was investigate these by computer-based calculations, obtain new information about them inspire strategies physicochemical, pharmacokinetic properties compounds were determined SwissADME software, ADMET (absorption, distribution, metabolism, excretion toxicity) data ADMETlab 3.0 software. Biological target activity obtained MolPredictX PASS Online While Gaussian 09 program DFT PyMOL, AutodockTools 4.2.6, AutoDock Vina, Biovia Discovery programs docking studies. It found that well absorbed from intestine, while showed limited absorption. When metabolic risks evaluated, citrulline lower toxicity. Molecular results remarkable. electronic explained calculations. low toxicity positive therapeutic effects. stand out promising candidates future research. Although promising, unfortunately potential interactions require further investigation. learn more conduct research improve efficacy. calculations predictions, drug interactions, pharmacokinetics should be carefully evaluated.

Language: Английский

Citations

0