-
Open Access Article
1 - بررسی بیوانفورماتیکی پپتید بتا دفنسین گیاهی و همسانه سازی ژن کد کنندهی این پپتید در وکتور بیانیpAMJ1653 در باکتری لاکتوکوکوس لاکتیس
فاطمه آخوندی قشه توتی محمد هادی سخاوتی مجتبی طهمورث پور -
Open Access Article
2 - QSAR studies, docking and molecular dynamics simulation of a number of heterocyclic compounds including nitrogen oxide as new anti-tuberculosis agents
Ghasem Ghasemi Babak Motahary Robabe SayadikordAbadiObjectiv: Mycobacterium tuberculosis (Mtb), is agent of tuberculosis. A series of novel N‑Oxide-Containing Heterocycles have been reported as selective Mycobacterium tuberculosis inhibitors. QSAR, Docking, and Molecular Dynamics Simulation studies were investigated.Mate MoreObjectiv: Mycobacterium tuberculosis (Mtb), is agent of tuberculosis. A series of novel N‑Oxide-Containing Heterocycles have been reported as selective Mycobacterium tuberculosis inhibitors. QSAR, Docking, and Molecular Dynamics Simulation studies were investigated.Materials and Methods: Imperialist Competitive Algorithm (ICA), Partial least squares (PLS), Principle Component Regression (PCR), Least Absolute Shrinkage, Selection Operator (LASSO), and Monte-Carlo simulation were used to create QSAR models. The molecular docking and molecular dynamics simulation were carried out on Mycobacterium tuberculosis (Mtb) strain H37Rv (PDB: 4XGQ).Findings: Atomic masses, atomic sanderson electronegativities, Ghose–Viswanadhan-Wendoloski antiinfective-like index and Ghose –Viswanadhan-Wendoloski hyptonic-like index were important in our study. The SMILES files have been used with coralsea software. The root-mean square errors of the training set, and the test set for ICA model, were 0.2970, 0.1395 respectively. The results of the Monte-Carlo method were the following: n=7, R²=0.9931, Q²=0.9857, MAE=0.039 (Training set); n=6, R²=0.9413, Q²=0.9107, MAE=0.367 (Test set).Conclusion: Molecules 10 and 11 were presented as the most stable ones that may be introduced for further investigations, including clinical experiments. Manuscript profile -
Open Access Article
3 - The Study of Yarrow's Effect on Helicobacter Pylori with Ducting Molecular Simulation
khadijeh tavakoli hafshejani fatehme raisi elaheh saberiHelicobacter pylori resistance to common antibiotics is the main cause of the low percentage of bacteria in developing countries.Therefore, there is a need for an alternative drug to treat Helicobacter pylori infection. The new medicine should be effective, less complic MoreHelicobacter pylori resistance to common antibiotics is the main cause of the low percentage of bacteria in developing countries.Therefore, there is a need for an alternative drug to treat Helicobacter pylori infection. The new medicine should be effective, less complicated, with good effects against Helicobacter pylori, and not cause bacterial resistance to the drug. The use of medicinal plants is one of the ways to solve the problem of microbial resistance.Because the secondary compounds of plants are complex molecules, many of them have biological activity. Investigators' attention to effective plant combinations, as a solution to the problem of Helicobacter Pylori resistance, is common to antibiotics and one of them is the Yarrow Plant, whose compounds cause the Helicobacter Pylori to be destroyed. Also, empirical studies showed that the urease enzyme of this bacterium causes its life in the stomach. Therefore, it was assumed that the herbal compounds of the yarrow may have an effect on the enzyme urease.The herbal drug design was used to treat Helicobacter pylori, which was done using molecular docking simulator and Autodak 4 software. Alopenin with free energy of binding (5.15) and carophilin oxide with free energy (5.43) and bismuth with free energy binding (4.92) were used to inhibit urease enzymes. Cariogenic oxide with binding energy is better for the enzyme. Keywords: Helicobacter pylori, Urease enzyme, Molecular docking, Alopenin, Caryophylline oxide Manuscript profile -
Open Access Article
4 - Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico
khadijeh tavakoli hafshejani ali kazemi babahydari afsaneh nikkhahHelicobacter pylorus is a spiral-shaped bacterium that is Microaerophilic and gastric ulcer and gastritis is still a major factor. Fumarat reductase (FRD), a key enzyme in the anaerobic respiration Helicobacter pylori. Recently, the effect of some medications, includin MoreHelicobacter pylorus is a spiral-shaped bacterium that is Microaerophilic and gastric ulcer and gastritis is still a major factor. Fumarat reductase (FRD), a key enzyme in the anaerobic respiration Helicobacter pylori. Recently, the effect of some medications, including drug nizatidine inhibit FRD activity in H. pylori has been shown to inhibit cell growth and leads to cell death The aim of this study was to compare the antimicrobial effects of compounds on enzyme FRD yarrow plant molecular docking and molecular dynamics simulations are used. For this purpose, three-dimensional structure of compounds taken yarrow and optimized with Gaussian software and how to connect the components (energy connection) FRD enzyme was determined after modeling three-dimensional structure of the enzyme with the application Mdlr (Modeller10.14) and to evaluate and compare the results of yarrow compounds bind to the enzyme FRD of Nizatidine drug that has proven its effectiveness on FRD were used in docking studies and then yarrow compounds, three compounds had the highest binding energy for molecular dynamics simulations on FRD were selected enzymes. Complex molecular dynamics simulations using the best connection from docking were obtained after 10 nanoseconds of simulation showed that the calculated root mean square displacement (RMSD) fumarate reductase enzyme backbone of the entire simulation is almost homogenous. Indicating that the enzyme was stable during the simulation; Calculation distance of the center of gravity low thymol also stated that the distance between the three combined to better the enzyme's effect. Manuscript profile -
Open Access Article
5 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene
Mohammad Taghi BaeiAdsorption and antiradical activity of quercetin molecule on B12N12 fullerene surface have been investigated with the help of density functional theory (DFT) in B3PW91-D and M06-2X-D methods. Adsorption values and topologies analysis showed that this molecule is adsorbe MoreAdsorption and antiradical activity of quercetin molecule on B12N12 fullerene surface have been investigated with the help of density functional theory (DFT) in B3PW91-D and M06-2X-D methods. Adsorption values and topologies analysis showed that this molecule is adsorbed to the B12N12 fullerene surface and causes significant changes in the electronic properties of the fullerene. The antioxidant activities of quercetin molecule and B12N12/Que complex have been investigated using M06-2X-D level of theory based on hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and SPLET method. To better understand the antioxidant properties, the values of bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) of quercetin on the B12N12 fullerene surface in gas, benzene, Ethanol and water have been calculated. The results showed that in gas and solvent phases, the adsorption of quercetin on B12N12 fullerene increased the antioxidant activity of quercetin, the interaction energy and inhibition constant in the molecular docking method also confirm these results. Manuscript profile -
Open Access Article
6 - Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking
Mohammad Taghi Baei khadijeh tavakoli hafshejaniAdsorption and antioxidative activity of Gallic acid (Gal) on the surface of B12N12 fullerene has been investigated by using density functional theory (DFT) within B3PW91-D and M06-2X-D methods. Adsorption values and electronic properties showed that the molecule has ch MoreAdsorption and antioxidative activity of Gallic acid (Gal) on the surface of B12N12 fullerene has been investigated by using density functional theory (DFT) within B3PW91-D and M06-2X-D methods. Adsorption values and electronic properties showed that the molecule has chemisorbed to the fullerene surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the Gallic acid and Gal/B12N12 complex have been investigated using the M06-2X-D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that the adsorption of galic acid on B12N12 fullerene would enhance the antioxidative activity of the gallic acid. Manuscript profile -
Open Access Article
7 - Investigating the molecular docking of aurantamide in the medicinal plant Moringa Olifera on the inhibition of prostaglandins
Hamideh Khageh zahra Jomee GhasemabadiPain is defense mechanism and occurs when tissue is damaged. Pain receptors in the skin and tissues are free nerve endings. The pain in the tissues is due to the production of a substance called proaglandin, which is reduced by anti-inflammatory drugs. Eliphara plant is MorePain is defense mechanism and occurs when tissue is damaged. Pain receptors in the skin and tissues are free nerve endings. The pain in the tissues is due to the production of a substance called proaglandin, which is reduced by anti-inflammatory drugs. Eliphara plant is valuable in the food and herbal medicine industry and has a rare medicinal compound called aurantamide. Due to its anti-rheumatic anti-inflammatory effects in the treatment of diseases like arthritis, rheumatism and psoriasis, and by preventing the production of prostaglandins and increasing the production of glutathione, reducing the activity of aspartate aminotransferase, alanine aminotransferase enzyme and reducing the production of TNF-a factor, it reduces side effects. The aim of this study is to investigate the effect of Orantamide drug combination on prostaglandins with molecular docking. PubChem and PDB databases were used to investigate how the drug binds to the active site of the molecule, draw the chemical structure of the drug, energy optimization, binding studies and final analysis. The drug interaction with the receptor was done through different docks using Pyrex, Chimera and Viewer Lite software. The results showed that the desired compound was able to bind the active site of the enzyme and among the software, the best result was obtained from Pirex software. In fact, this compound had the highest level of negative binding energy (-7.5). Therefore, it was shown that the highest affinity for key amino acids is the active site of the enzyme and the site of interaction with the crystal molecule Manuscript profile -
Open Access Article
8 - Structural and molecular analysis of SARSCoV-2 spike protein following S494P point mutations using bioinformatics and molecular dynamics methods.
Mehr Ali Mahmood Janlou Hasan Saheb jamii elham tazikeh lemeskiThe emergence of some mutations in the SARS-CoV-2 receptor binding domain (RBD) can increase the spread and pathogenicity due to the conformational changes and increase the stability of Spike protein. Due to the formation of different strains of SARS-CoV-2 by mutations, MoreThe emergence of some mutations in the SARS-CoV-2 receptor binding domain (RBD) can increase the spread and pathogenicity due to the conformational changes and increase the stability of Spike protein. Due to the formation of different strains of SARS-CoV-2 by mutations, and their catastrophic effect on public health, the study of the effect of mutations by scientists and researchers around the world is inevitable. According to available evidence, the S494P variant is observed in several SARS-CoV-2 strains from Michigan, USA. To investigate how the S494P natural mutation alters receptor binding affinity in RBD, we performed structural analysis of wild-type and mutant spike proteins using some bioinformatics and computational tools. The results show that S494P mutation increases the spike protein stability. Also, applying docking by HADDOCK displayed higher binding affinity to hACE2 for mutant spike than wild type possibly due to the increased β-strand and Turn secondary structures which increases surface accessibly surface area (SASA) and the chance of interaction. The analysis of S494P as a critical RBD mutation may provide the continuing surveillance of spike mutations to aid in the development of COVID-19 drugs and vaccines. Manuscript profile -
Open Access Article
9 - In silico study to Identify New Inhibitors of Staphylococcus aureus (S. aureus) Sortase A
hassan sahebjamee Mehr Ali Mahmood JanlouIntroduction: Inhibition of key enzymes in bacteria that exert low evolutionary pressure can be a drug development strategy for bacterial antibiotic resistance. Sortase A (Srt A) is a transpeptidase that is widely used in site-specific protein modification. This enzyme MoreIntroduction: Inhibition of key enzymes in bacteria that exert low evolutionary pressure can be a drug development strategy for bacterial antibiotic resistance. Sortase A (Srt A) is a transpeptidase that is widely used in site-specific protein modification. This enzyme has a key function in the interactions between Staphylococcus aureus and the host and has been considered a promising target for the drug development of resistant bacteria. To date, some Srt A inhibitors have been discovered most of them are derived from flavonoid compounds, like myricetin. Aim: Since computational methods for monitoring the behavior of biomolecules at the microscopic level are more accurate and cost-effective, therefore, in this research, our goal is to use computational methods to find similar molecules but with higher binding and inhibitory effect than myricetin. Materials and Methods: In this study, we used computational methods such as structure-based virtual screening, molecular docking, MM-PBSA approach, and MD simulation. A molecular docking approach was used to understand protein-ligand interactions and inhibition constants in terms of affinity. MD simulation technique was used to monitor the conformational changes of Srt A enzyme. After the MD simulation studies, the MM-PBSA approach was used to interpret the binding free energy. Results: First, Chemspider's chemical library was screened by the "Similarity search" method, in which myricetin was placed as a reference molecule. The second stage of screening was done using PyRx software, so that the top 10 compounds were carefully selected based on their inhibitory potential from the set of ligands obtained from the previous stage. These compounds were subjected to Autodock4.2 for molecular docking. As a result, it was observed that compound-73945561 has a higher inhibitory effect than myrsteine. To investigate the stability and efficiency of ligand binding mode, free Srt A, its complexes with myrsteine and the best selected compound were subjected to 50s molecular dynamics simulation. MD simulation results showed that compound-73945561 had better binding profiles and interactions than myrsteine as a reference inhibitor, and steadily unstable behavior was observed in the docking complex. Conclusion: Overall, compound-73945561 may serve as a new inhibitor or provide a scaffold for further optimization toward the design of more potent SortA inhibitors. The development of such inhibitors would be an essential strategy against resistant bacteria. Manuscript profile -
Open Access Article
10 - Molecular docking and ADMET prediction of active compounds in Tualang honey against Sex hormone-binding globulin (SHBG) for the treatment of male infertility
Hamed Shahriarpour Mostafa Ghaderi-ZefreheiIntroduction: Sex hormone-binding globulin (SHBG) is a protein that is synthesized by liver cells and binds to sex hormones to regulate their levels and bioavailability. Its binding to testosterone reduces bioavailable testosterone and causes diseases of the male reprod MoreIntroduction: Sex hormone-binding globulin (SHBG) is a protein that is synthesized by liver cells and binds to sex hormones to regulate their levels and bioavailability. Its binding to testosterone reduces bioavailable testosterone and causes diseases of the male reproductive tract such as infertility, erectile dysfunction and prostate cancer. Objective: In this in Silico study, the potential of several compounds present in Tulang honey against SHBG protein for the treatment of infertility has been investigated. Materials and methods: The six compounds in Tualang honey, Catechin, Ethyl oleate, Fisetin, Hesperetin, Kaempferol and Luteolin were obtained from previous studies and the PubChem pharmaceutical database. The binding energy and type of protein-ligand interactions were investigated by molecular docking of these compounds to SHBG protein. AutoDock Vina version 1.1.2 software was used to perform molecular docking and Discovery Studio v21.1.0.289 software was used to analyze molecular docking results. Then SwissADME and admetSAR 2.0 web servers were used to evaluate the pharmacokinetic properties of these compounds through ADMET predictions. Results: The binding energy obtained from molecular docking showed that Luteolin with a score of -10 kcal/mol binds to SHBG protein, and has more hydrogen-hydrophobic interactions than other studied compounds as well as compounds that have been worked on in recent papers. Catechin and Fisetin also showed an acceptable result. The study of ADMET and bioavailability radar showed that although these compounds have physicochemical properties for use as drugs, they have the potential to inhibit some cytochromes and toxicity for certain organs and DNA or other genetic material in the body that should be considered in the use of these compounds as drugs. Discussion and conclusion: Using this in silico study, several suitable molecules of natural origin against the SHBG protein were identified, which showed potential for the treatment of male infertility. Manuscript profile -
Open Access Article
11 - QSAR, Molecular docking and Molecular dynamics studies simulation of Epigenetic inhibitors
ghasem ghasemi babak motahary Robabe SayadikordAbadi omid alizadehDevelopment of QSAR and molecular docking is a key to the elucidation of pathomechanisms of epigenetic diseases. Quantitative structure- activity relationship (QSAR), Molecular docking and molecular dynamics simulation were carried out for some modulators of modified ch MoreDevelopment of QSAR and molecular docking is a key to the elucidation of pathomechanisms of epigenetic diseases. Quantitative structure- activity relationship (QSAR), Molecular docking and molecular dynamics simulation were carried out for some modulators of modified chromatin proteins as anticancer agents. The Imperialist Competitive Algorithm (ICA), partial least squares (PLS), Principle component regression(PCR), Coralsea,and Multiple Linear Regression (MLR) were used to achieve the QSAR models. Suitable descriptors were selected which includes features such as atomic mass, Van der waals volume, shape and geometrical structure of compounds. Then, molecular docking studies were performed using Autodock Vina software which had a high throughput accuracy. Based on features such as number of hydrogen bonds, bonding length, binding affinity, and also root-mean-square deviation (RMSD), the best complex were selected. In general, QSAR, molecular docking and molecular dynamics simulation illustrated that compounds 9 and 14 were selected as suitable agents for the design of anticancer drugs. Drug-likeness descriptors of compounds calculated by DruLiTo. In the molecular docking study, the maximum binding affinity of -9 kcal/mol was obtained between each of enzyme systems (PDB: 3MXF) and the geometric-optimized molecules, representing a strong interaction. Manuscript profile -
Open Access Article
12 - In silico Analysis of Inhibitory Potential of Major non-Steroidal Anti-inflammatory Drugs against Las-quorum Sensing Circuit in Pseudomonas aeruginosa
Hossein Zahmatkesh Behnam RastiThe emergence of drug resistance, therapeutic failure, and the development of Pseudomonas aeruginosa infections are primarily attributed to biofilm formation and quorum sensing (QS) dependent virulence factors. The antimicrobial potential of some non-steroidal anti-infl MoreThe emergence of drug resistance, therapeutic failure, and the development of Pseudomonas aeruginosa infections are primarily attributed to biofilm formation and quorum sensing (QS) dependent virulence factors. The antimicrobial potential of some non-steroidal anti-inflammatory drugs (NSAIDs), such as ibuprofen, has been determined in laboratory studies. Herein, a docking analysis was conducted to examine the interaction between seven NSAIDs and the proteins of the Las system. Initially, the three-dimensional structure of selected NSAIDs (Diclofenac sodium, Ibuprofen, Ketoprofen, Mefenamic acid, Meloxicam, Naproxen, and Tenoxicam), and natural ligand of LasR (3-oxo-C12-HSL) were retrieved from PubChem database. Also, crystal structures of LasI Synthase and transcriptional activator protein LasR were obtained from Protein Data Bank. Subsequently, the molecular docking analysis utilizing AutoDock Vina software was employed to investigate the capability of the selected NSAIDs to inhibit the LasI/LasR receptor. Based on our findings, the majority of the selected NSAIDs exhibited favorable interactions with LasI/R proteins. Moreover, ketoprofen exhibited the strongest interactions with both proteins. In summary, this work suggested that NSAIDs, especially ketoprofen and naproxen, have promising potential as candidates for further in vitro and in vivo investigations to inhibit the QS circuits of P. aeruginosa. Manuscript profile -
Open Access Article
13 - In-silico Analysis of Chemical Interaction Space Governed by Diclofenac Sodium and Las Quorum Sensing Receptors in Pseudomonas aeruginosa
S. Shirin ShahangianMost of the pathogenic characteristics of Pseudomonas aeruginosa, a very well-known opportunist gram-negative bacteria, are modulated by its quorum sensing systems. Therefore, blocking quorum sensing pathways can be used as a strategy to confront P. aeruginosa. Non-ster MoreMost of the pathogenic characteristics of Pseudomonas aeruginosa, a very well-known opportunist gram-negative bacteria, are modulated by its quorum sensing systems. Therefore, blocking quorum sensing pathways can be used as a strategy to confront P. aeruginosa. Non-steroidal anti-inflammatory drugs are among the most popular chemicals used as therapeutics against microbial infections. The chemical interaction space of diclofenac sodium, a well-known non-steroidal anti-inflammatory drug, has been investigated herein against two major receptors (LasI and LasR) involved in the quorum sensing system of P. aeruginosa. Optimized structures of ligands and receptors were subjected to molecular docking simulations, applying the AutoDock Vina plugin available in PyRx software. Results obtained from docking and non-covalent interaction space analyses revealed suitable binding energies against both LasI and LasR receptors. However, the binding energy of diclofenac sodium was more negative for LasR, showing its higher affinity for the LasR receptor. Finally, based on our results, it is suggested that diclofenac sodium has a good potential to bind both LasI and LasR receptors. This, in turn, can followed by the downregulation of some virulence factors genes. Therefore, diclofenac sodium can be considered a potent inhibitor of quorum sensing in P. aeruginosa. Manuscript profile -
Open Access Article
14 - Synthesis of dihydropyranocarbonitrile compounds based on kojic acid linked to 1,2,3-triazole ring by click chemistry approach and their evaluation as potential tyrosinase inhibitors
Zahra Najafi Soheila Esmaili Saeed Babaee Behnam Khaleseh Gholamabbas Chehardoli Mehdi Khoshneviszadeh Tahmineh AkbarzadehIn this research, synthesis of dihydropyranocarbonitrile compounds based on kojic acid linked to 1,2,3-triazole ring were performed by click chemistry method and evaluated as tyrosinase enzyme. Ring formation of triazole in the target compounds was performed by the clas MoreIn this research, synthesis of dihydropyranocarbonitrile compounds based on kojic acid linked to 1,2,3-triazole ring were performed by click chemistry method and evaluated as tyrosinase enzyme. Ring formation of triazole in the target compounds was performed by the classic Sharpless approach and in the presence of copper as catalyst. The compounds included three categories including kojic acid derivatives with 1,2,3-triazole ring based on 4-hydroxybenzaldehyde, 3-hydroxybenzaldehyde, and 4-hydroxy-3-methoxy benzaldehyde (vanillin). In vitro evaluation of the tyrosinase enzyme inhibitory effect of all compounds was performed. Most of the compounds showed moderate to weak inhibition and finally, the results were reported as inhibition percentage. Among them 8d, 8f, and 8n compounds have the best percentage of tyrosinase enzyme inhibitory activity with percentages of 40.40 ± 2.88, 45.53 ± 3.05, and 42.52 ± 2.05, respectively, compared to kojic acid as standard control (19.69 ± 2.11 μM). Docking studies showed that the compounds interacted with the amino acids of the entry of active site and its around. In addition, the drug-likeness and pharmacokinetic properties for the selected compounds were calculated and the obtained data were within the acceptable range. Manuscript profile -
Open Access Article
15 - Preparation and identification of 4- benzenesulfonamidethiophenol grafted on silver nanoparticles and binding studies with calf thymus DNA, human serum albumin and bovin serum albumin using spectroscopic and molecular docking methods
fereshteh amiri marziyeh sadeghi tahreh shokriIn this article, silver nanoparticles capped with 4- benzenesulfonamideaminothiophenol (BSATP-AgNP) were synthesized. The formation of synthesized nanoparticles was characterized by UV–Vis spectroscopy, FTIR, TEM, and NMR. The interactions between the silver nanop MoreIn this article, silver nanoparticles capped with 4- benzenesulfonamideaminothiophenol (BSATP-AgNP) were synthesized. The formation of synthesized nanoparticles was characterized by UV–Vis spectroscopy, FTIR, TEM, and NMR. The interactions between the silver nanoparticles with calf-thymus DNA, human serum albumin (HAS) and bovine serum albumin (BSA) were investigated by UV-Vis spectroscopy, fluorescence spectroscopy, circular dicroism (CD) spectroscopy, viscosity measurements, and molecular docking studies. Circular dicroism data showed that binding of BSATP-AgNPs to DNA resulted in changes in the structure and conformation of DNA. This indicates a minor groove mode of binding. Fluorimeteric studies showed a decrease in fluorescence intensity of the BSATP-AgNPs in the presence of increasing amounts of DNA solution. The results of CD data indicate that the conformation of HSA and BSA molecules is changed significantly in the presence of BSATP-AgNPs. The negative ΔH and ΔS values indicate that the main interactions between BSATP-AgNPs and HSA were hydrogen bonding and weak van der Waals forces. The results of the site marker competitive experiment confirmed that the BSATP AgNPs can bind to HSA located within site I (subdomain IIA) and BSA within site II. The experimental results were in agreement with the results obtained via a molecular docking study. This study provided important insight into the interaction of BSATP-AgNPs with DNA and serum albumin, facilitating further investigation on the pharmacological behavior of BSATP-AgNPs. Manuscript profile -
Open Access Article
16 - Investigating The Effects of Trans-chalcone on Insulin Amyloid Fibrillation
Maria Omidi Shahsavandi Parichehr Yaghmaee Shahin Ahmadian Azadeh Ebrahim-HabibiAmyloid fibrils are string-like aggregates that form due to the disruption of natural structure and misfolding of various types of peptides and proteins. These amyloid aggregates are associated with some neurodegenerative and systemic diseases such as Alzheimer's, Parki MoreAmyloid fibrils are string-like aggregates that form due to the disruption of natural structure and misfolding of various types of peptides and proteins. These amyloid aggregates are associated with some neurodegenerative and systemic diseases such as Alzheimer's, Parkinson's, and type 2 diabetes. The aim of this study was to investigate the inhibitory effects of Trans-chalcone on insulin fibrillation (as a model protein). In this study, insulin was incubated for 24 hours in the presence and absence of Trans-chalcone under amyloid formation conditions. The formed fibrils were analyzed using various techniques including Congo red absorption spectral changes by spectroscopy, electron microscopy images by TEM, and fluorescent staining of amyloid aggregates by fluorescent microscopy. Then, possible interactions between Trans-chalcone and insulin were analyzed using molecular docking method by AutoDock software. The results showed a significant reduction in amyloid fibril formation in the additive-containing sample compared to the control sample. This study provides evidence that Trans-chalcone has an inhibitory effect on insulin fibrillation and could be a potential therapeutic agent for amyloid-related diseases. Manuscript profile
Sanad
Sanad is a platform for managing Azad University publications
Links
Related Centers
Technical Support
Official pages
The rights to this website are owned by the Raimag Press Management System.
Copyright © 2021-2024