Papers by azizeh asadzadeh
Iranian Journal of Reproductive Medicine, Nov 20, 2023
Avicenna Journal of Clinical Microbiology and Infection, Mar 29, 2023
Introduction Biofilm, the multidimensional complex structure, plays a highly important role in ca... more Introduction Biofilm, the multidimensional complex structure, plays a highly important role in causing dental caries (1). The main component of the biofilm forming on the tooth surface is the Gram-positive bacterium called Streptococcus mutans. The sortase A (SrtA) of S. mutans is responsible for the attachment of microorganisms to the host cell wall and plaque formation. At the site of biofilm formation, S. mutans uses sugar compounds and during metabolism, converts them into acidic compounds, causing tooth decay (2,3). Biofilm formation occurs in two ways, the first way requires the presence of sucrose. In this way, glycosyltransferases convert sucrose into polysaccharides and provide the conditions for plaque formation. In the second way, which is completely independent of this disaccharide, an interaction between surface protein Pac and agglutinins is created as a result of the catalytic activity of SrtA (4-6). SrtA is an important group of transpeptidases located in the membrane of S. mutans (7). Microorganism surface proteins with conserved motif LPXTG are targeted as SrtA substrates. SrtA cleaves threonine and glycine peptide bond in surface proteins, and then in the catalytic site of SrtA, cysteine forms a peptide bond with a carbonyl end of threonine. Finally, this intermediate is transferred to the lipid II-surface protein to promote biofilm formation (7,8). Considering the importance of SrtA in the pathogenesis of S. mutans and dental plaque formation, the investigation of its inhibitors has frequently been of interest to researchers (9-11). Although various antimicrobial compounds are commercially available to prevent and treat tooth decay,
Biosciences, Biotechnology Research Asia, Sep 25, 2015
In recent years regulation of the enzymatic activity of tyrosinase has been the main focus of inv... more In recent years regulation of the enzymatic activity of tyrosinase has been the main focus of investigation due to its potential applications in medicine, agriculture and cosmetics. In the present study, Eighteen derivatives of 3-hydroxypyridine-4-one scaffold were subjected to molecular docking studies to investigating the mode of interaction of the compounds with tyrosinase active site. We applied Autodock tools 4.2, in order to set up the docking runs and predict the inhibitors binding free energy. The final product of molecular docking was clustered to specify the binding free energy and optimal docking energy conformation that is investigated as the best docked structure. Among the total of molecules tested, it was proved that Ligands 3, and 10 have the lowest binding free energy. The docked conformation revealed that these compounds could form metal-ligand interaction with The Cu 2+ ions in the active site. These insilico results can thus serve as a template for further studies invitro and invivo.
Informatics in Medicine Unlocked
Journal of Biological Sciences, Aug 1, 2008
Research in Molecular Medicine
Background: The arboviruses Zika virus (ZIKV) is a pathogen that threatens human health. Scientis... more Background: The arboviruses Zika virus (ZIKV) is a pathogen that threatens human health. Scientists have warned that a single mutation in the mosquito-borne ZIKV could spark another major outbreak of the disease in humans. Therefore, designing a suitable vaccine for this virus seems necessary. This study aimed to predict the protective epitopes of envelope protein from the Zika virus with bioinformatics methods for multi-epitope vaccine development. Materials and Methods: Computational studies including the identification of potential B-cell and T-cell epitopes were used. For generating a multi-epitopic vaccine construct (MEVC), selected epitopes are connected by suitable linkers. To enhance protein immunogenicity, Maltosebound protein was added to the MEVC after the prediction and refinement of the 3D structure of the designed vaccine. The binding mode of the MEVC with toll-like receptor was investigated by molecular docking technique. Finally, molecular dynamics and in silico clon...
Journal of Sabzevar University of Medical Sciences, Dec 21, 2020
Iranian Journal of Basic Medical Sciences, 2016
Objective(s): Tyrosinase is a key enzyme in pigment synthesis. Overproduction of melanin in parts... more Objective(s): Tyrosinase is a key enzyme in pigment synthesis. Overproduction of melanin in parts of the skin results in hyperpigmentation diseases. This enzyme is also responsible for the enzymatic browning in fruits and vegetables. Thus, its inhibitors are of great importance in the medical, cosmetic and agricultural fields. Materials and Methods: A series of twelve kojic acid derivatives were designed to be evaluated as tyrosinase activity inhibitors. The potential inhibitory activity of these compounds was investigated in silico using molecular docking simulation method. Four compounds with a range of predicted tyrosinase inhibitory activities were prepared and their inhibitory effect on tyrosinase activity was evaluated. The antioxidant properties of these compounds were also investigated by in vitro DPPH (2,2-diphenyl-1-picrylhydrazyl) and hydrogen peroxide scavenging assays. Results: Compound IIId exhibited the highest tyrosinase inhibitory activity with an IC50 value of 0.21...
Iranian Journal of Diabetes and Metabolism, 2019
Iranian Journal of Chemistry & Chemical Engineering-international English Edition, 2021
Recently, Schiff base complexes as synthetic antioxidants are widely used instead of natural anti... more Recently, Schiff base complexes as synthetic antioxidants are widely used instead of natural antioxidants because they are effective and cheaper. In this study, a series of α,ά-Me2-salen, (N,N´-ethylenebis(α methylsalicylideneiminate)) Schiff base derivatives have been investigated toward their anti-histone deacetylase (HDAC), anticancer, antibacterial and antioxidant activities. For anti HDAC studies, AUTODOCK 4.1 and Molecular Dynamics (MD) simulation have been conducted against these combinations. Cytotoxic test, ferric reducing ability of plasma (FRAP), 2,2-diphenyl-1-picrylhydrazyl (DPPH) and (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)) ABTS assays and Agar diffusion method have been applied to investigate anticancer, antioxidant and antibacterial activities, respectively. Based on the results, the best docking was obtained for α,ά-Me2-salen against HDAC. Also, MD calculation results demonstrated that the α,ά-Me2-salen is more effective compound for HDAC inhibit...
Avicenna Journal of Medical Biotechnology, 2019
Background: Type 2 Diabetes Mellitus (T2DM) is a serious problem in the world. 5-Hydroxytryptamin... more Background: Type 2 Diabetes Mellitus (T2DM) is a serious problem in the world. 5-Hydroxytryptamine (5-HT, serotonin) plays an important role in obesity, glucose control and insulin resistance. The polymorphism of the serotonin transporter gene linked promoter region (5-HTTLPR) might influence 5-HTT expression and serotonin uptake. The polymorphism results in two alleles of L (Long) and S (Short). The aim of the present study was to evaluate the association between 5-HTTLPR genotypes in type 2 diabetes mellitus (T2DM), obesity as well as serum biochemical profiles in Iranian population from 2012 until 2015. Methods: 180 patients with T2DM and 180 controls were selected and the frequency of S and L alleles was determined by PCR. Then, the relationship between genotypes, body mass index (BMI) and serum biochemical variables was investigated. Results: The frequency of S and L alleles in experimental and control groups was the same [for the L allele p=0.754, OR (95%CI)=1.103 (0.597 to 2....
Iranian Journal of Diabetes and Metabolism, 2019
Journal of Fasa University of Medical Sciences, 2018
Background & Objective: Abnormal production of melanin pigment which causes melasma, freckles, ep... more Background & Objective: Abnormal production of melanin pigment which causes melasma, freckles, ephelides, and age spots, are esthetic problems. Polyphenol oxidase (PPO), a coppercontaining enzyme, is involved in melanin biosynthesis and the abnormal accumulation of melanin pigments. Thus, its inhibitors are of great importance in the medical and cosmetic fields. The aim of this study was to investigate some salicylaldehyde Analogues as Polyphenol oxidase inhibitors. Material & Methods: In the present study, thirty five derivatives of salicylaldehyde scaffold were subjected to molecular docking studies to investigate the mode of interaction of the compounds with tyrosinase active site. Docking study was performed by AutoDock 4.2 program and the resulting docking poses were analyzed in AutoDockTools, DS Visualizer 3.5 and Ligplot softwares. Results: Among the all studied compounds, Ligand 4-isopropylsalicylaldehyde displayed good docking results. In fact, this compound had the most negative ΔGbind (-4.01 Kcal/mol) that indicated favorable interactions with the key amino acid residues at active site of Polyphenol oxidase. Docking results for this compound are in accordance with the docking results of Co-crystallized ligand (tropolone). In this compound, the oxygen of a carbonyl group has an efficient metal-ligand interaction with the Cu 2+ ion in the active site. Conclusion: The presence of non-polar moiety in salicylaldehyde Analogues increases the inhibitory property.
Molecular Biology Reports, 2021
BACKGROUND The present research was performed to assess N-heteroaryl acetic acid salts' antic... more BACKGROUND The present research was performed to assess N-heteroaryl acetic acid salts' anticancer activity against the breast cancer cell in order to introduce new inhibitory agents for histone deacetylase. METHODS AND RESULTS A molecular docking simulation was performed to design the rational novel compounds. Afterward, the best compounds were selected for synthesis. The cytotoxic effects and mechanism of action have been studied via (Methyl Thiazol-Tetrazolium) MTT assay. Flow cytometry and gene expression analyses were performed to introduce an effective acetic acid derivative as an anticancer agent. Molecular docking simulations demonstrated that all compounds have the best interaction with histone deacetylase. The fold changes of Bcl-2, Bak, Bim, Caspase-3, and Caspase-8 gene expressions were investigated and compared with reference gene using real-time PCR. The cytotoxic studies showed the best anticancer activity of 4-benzyl-1-(carboxymethyl) pyridinium bromide (compound 2) with a low IC50 value (32 µM, p < 0.05). Also, the best anti HDAC activity was obtained for compound 2 with IC50 value of 1.1 µM. Furthermore, this compound showed a high percentage of apoptosis among all tested compounds after 72 h incubation which was associated with the significant increase in mRNA level of Bim, Bax, Bak, Caspase-3, and Caspase-8 and the considerable decrease in Bcl2 gene expression. CONCLUSION These results suggest that compound 2 with the benzyl ring could be an effective anticancer compound for further investigation in breast cancer treatment.
Laboratory Medicine, 2020
Objective To investigate hepatotoxicity in Iranian patients with HIV to assess the association be... more Objective To investigate hepatotoxicity in Iranian patients with HIV to assess the association between virologic response to HIV treatment and serum alanine aminotransferase (ALT). Methods This study was conducted with 200 control patients, 75 patients with HIV naïve to antiretroviral therapy (ART), and 443 patients who received ARTs with virologic response (≤1000 copies/mL) or virologic treatment failure (>1000 copies/mL). Serum ALT level and HIV viral load were determined in all patients. Results Patient ALT levels were significantly higher than those of control patients (45.1 ± 44.4 IU/L vs 23.8 ± 5.4 IU/L). Compared to patients who were ART-naïve, patients with ART experience had significantly higher ALT levels (38.2 ± 26.2 IU/L vs 46.3 ± 46.7 IU/L), and severe hepatotoxicity was only detected in those with ART experience (8 patients, 1.8%). Mean ALT had no significant difference between virologic response/failure groups. The ALT activity and HIV load had a negative correlati...
Biomedical and Pharmacology Journal, 2015
Tyrosinase (E.C, 1.14.18.1) catalyzes two key reactions in mammalian melanogenesis. Hyperpigmenta... more Tyrosinase (E.C, 1.14.18.1) catalyzes two key reactions in mammalian melanogenesis. Hyperpigmentation caused by the overproduction of melanin in the skin. Enzymatic browning of fruits and vegetables and derived products is caused by tyrosinase. Therefore, tyrosinase inhibitors have potential applications in medicine, cosmetics and agriculture. The aim of this research is the bioinformatical study of tyrosinase inhibition by some Kojic acid Derivatives. In order to investigating the mode of interaction of the compounds with tyrosinase active site, Chemical structures of all compounds were designed using ChemDraw program, then were transferred into Hyperchem software and energy minimized. docking study was performed by AutoDock 4.2 program and The resulting docking poses were analyzed in AutoDock Tools, DS Visualizer and Ligplot softwares. Among the all studied compounds, Ligands 12, 20, 21 and 23 displayed good docking results, In fact, these compounds have the most negative ΔG bind that indicated favorable interactions with the key amino acid residues at active site of tyrosinase. The docked conformation revealed that these compounds could form metal-ligand interaction with The Cu 2+ ions in the active site. These insilico results can thus serve as a template for further studies invitro and invivo.
Proceedings of the National Academy of Sciences, India Section B: Biological Sciences, 2012
In recent years regulation of the enzymatic activity of tyrosinase has been the main focus of inv... more In recent years regulation of the enzymatic activity of tyrosinase has been the main focus of investigation due to its potential applications in medicine, agriculture and cosmetics. In the present study, Eighteen derivatives of 3-hydroxypyridine-4-one scaffold were subjected to molecular docking studies to investigating the mode of interaction of the compounds with tyrosinase active site. We applied Autodock tools 4.2, in order to set up the docking runs and predict the inhibitors binding free energy. The final product of molecular docking was clustered to specify the binding free energy and optimal docking energy conformation that is investigated as the best docked structure. Among the total of molecules tested, it was proved that Ligands 3, and 10 have the lowest binding free energy. The docked conformation revealed that these compounds could form metal-ligand interaction with The Cu 2+ ions in the active site. These insilico results can thus serve as a template for further studies invitro and invivo.
Journal of Fasa University of Medical Sciences, 2017
Background & Objective: Tyrosinase is a key enzyme in pigment synthesis.Overproduction of melanin... more Background & Objective: Tyrosinase is a key enzyme in pigment synthesis.Overproduction of melanin in parts of the skin results in hyperpigmentation diseases. Thus, its inhibitors are highly important in the medical, cosmetic and agricultural fields. The aim of this research is the bioinformatical study of tyrosinase inhibition by a number of hydroxy nitrodiphenyl ether derivatives. Material & Methods: This is a descriptive-analytic study. In order to investigate the mode of interaction of the compounds with tyrosinase active site, the chemical structures of all compounds were designed using ChemDraw program, then transferred into Hyperchem software for energy minimization. Docking study was performed by AutoDock 4.2 program and the resulting docking poses were analyzed in AutoDockTools, DS Visualizer 3.5 and Ligplot software. Results: Among the all studied compounds, the best docking results were related to 4-Hydroxy2'nitrodiphenyl etherdisplayed. In fact, this compound had the ...
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Papers by azizeh asadzadeh