Molecular interactions, binding stability, and synergistic inhibition on Acetylcholinesterase activity of Safranin O in combination with Quercetin and Gallic acid: in vitro and in silico study
Abstract
The clinical management of multifactorial diseases, especially in neurodegenerative disorders, requires the identification of potent synergistic interactions between therapeutic molecules. In this context, the current study was carried out to evaluate the synergistic inhibitory effect on Acetylcholinesterase activity by Safranin O in combination with Quercetin and Gallic acid in vitro and in silico . Anti-AChE activity was assessed using Ellman's colorimetric method, while the Synergistic and antagonistic interactions were calculated by Loewe, Zip, Bliss and HSE statistical models and plotted using synergyfinder plus tool. Molecular docking of complexed ligands was performed by auto-dock vina tool, Discovery studio and MOE softwares. Molecular dynamic simulations were carried out using Desmond Schrödinger software and the essential parameters were analyzed in 100 ns of simulation time. Our results showed potent inhibitory activities for all tested compounds Safranin O (IC 50 =15.76±1.15 µM), Quercetin (IC 50 =21.41±0.25 µM), Gallic acid (IC 50 =77.59±0.44 µM) in comparison with Galantamine (IC 50 =2,14±0.07 µM). The binary combination (1/1 ratio) Exhibited a significant improvement in IC 50 values, Safranine O - Quercetin (9.07±0.82 µM), Safranine O-Gallic acid (3.46±0.12 µM) and became statistically comparable to standard. The interactive dose-response matrixes and the interaction scores were developed and quantified; the latter showed potent synergistic forms in particular…
Read the paper
Related studies
- Quercetin Influences Quorum Sensing in Food Borne Bacteria: In-Vitro and In-Silico Evidence
- Phenolic-protein interactions: insight from in-silico analyses – a review
- In Silico Discovery of Candidate Drugs against Covid-19
- Neuropharmacological Effects of Quercetin: A Literature-Based Review
- In vitro and in silico anti-dengue activity of compounds obtained from Psidium guajava through bioprospecting
- Effect of Quercetin Rich Onion Extracts on Bacterial Quorum Sensing
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.