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Article ; Online: Molecular Modeling and Simulation Analysis of Antimicrobial Photodynamic Therapy Potential for Control of COVID-19.

Pourhajibagher, Maryam

2022 Volume 2022, Page(s) 7089576

Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) can enter the host cells by binding the viral surface spike glycoprotein (SG) to angiotensin-converting enzyme 2. Since antiviral photodynamic therapy (aPDT) has been described as a new method ... ...

Abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) can enter the host cells by binding the viral surface spike glycoprotein (SG) to angiotensin-converting enzyme 2. Since antiviral photodynamic therapy (aPDT) has been described as a new method for inhibiting viral infections, it is important to evaluate whether it can be used as a photoactivated disinfectant to control COVID-19. In this
MeSH term(s)	Anti-Bacterial Agents ; Anti-Infective Agents ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Computer Simulation ; Curcumin/pharmacology ; Curcumin/therapeutic use ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Photochemotherapy ; Protein Binding ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus
Chemical Substances	Anti-Bacterial Agents ; Anti-Infective Agents ; Antiviral Agents ; Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; Curcumin (IT942ZTH98)
Language	English
Publishing date	2022-05-31
Publishing country	United States
Document type	Journal Article
ZDB-ID	2075968-X
ISSN	1537-744X ; 1537-744X
ISSN (online)	1537-744X
ISSN	1537-744X
DOI	10.1155/2022/7089576
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Molecular Modeling and Simulation Analysis of Antimicrobial Photodynamic Therapy Potential for Control of COVID-19

Maryam Pourhajibagher

The Scientific World Journal, Vol

2022 Volume 2022

Abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) can enter the host cells by binding the viral surface spike glycoprotein (SG) to angiotensin-converting enzyme 2. Since antiviral photodynamic therapy (aPDT) has been described as a new method for inhibiting viral infections, it is important to evaluate whether it can be used as a photoactivated disinfectant to control COVID-19. In this in silico study, SARS-CoV-2-SG was selected as a novel target for curcumin as a photosensitizer during aPDT to exploit its physicochemical properties, molecular modeling, hierarchical nature of protein structure, and functional analysis using several bioinformatics tools and biological databases. The results of a detailed computational investigation revealed that SARS-CoV-2-SG is most similar to 6VXX_A, with 100% query cover and identity. The predicted structure of SARS-CoV-2-SG displayed that it is a protein with a positive charge and random coil dominates other secondary structures located outside the viral cell. The protein-protein interaction network showed that SARS-CoV-2-SG interacted with ten potential interacting partners. In addition, primary screening of binding modes through molecular docking showed that curcumin desires to bind and interact with residues of SARS-CoV-2-SG as the main site to enhance the yield of aPDT. Overall, the computer simulation reveals that SARS-CoV-2-SG can be a suitable target site for interaction with curcumin during aPDT.
Keywords	Technology ; T ; Medicine ; R ; Science ; Q
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	Hindawi Limited
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Periodontal ligament stem cell-derived exosome-loaded Emodin mediated antimicrobial photodynamic therapy against cariogenic bacteria.

Pourhajibagher, Maryam / Bahador, Abbas

BMC oral health

2024 Volume 24, Issue 1, Page(s) 311

Abstract: Background: This study was conducted to investigate the efficiency of periodontal ligament (PDL) stem cell-derived exosome-loaded Emodin (Emo@PDL-Exo) in antimicrobial photodynamic therapy (aPDT) on Streptococcus mutans and Lactobacillus acidophilus as ... ...

Abstract	Background: This study was conducted to investigate the efficiency of periodontal ligament (PDL) stem cell-derived exosome-loaded Emodin (Emo@PDL-Exo) in antimicrobial photodynamic therapy (aPDT) on Streptococcus mutans and Lactobacillus acidophilus as the cariogenic bacteria. Materials and methods: After isolating and characterizing PDL-Exo, the study proceeded to prepare and verify the presence of Emo@PDL-Exo. The antimicrobial effect, anti-biofilm activity, and anti-metabolic potency of Emo, PDL-Exo, and Emo@PDL-Exo were then evaluated with and without irradiation of blue laser at a wavelength of 405 ± 10 nm with an output intensity of 150 mW/cm Results: The study found that using Emo@PDL-Exo-mediated aPDT resulted in a significant decrease in L. acidophilus and S. mutans by 4.90 ± 0.36 and 5.07 log Discussion: The study showed that aPDT using Emo@PDL-Exo can effectively reduce the cell viability, biofilm activity, and metabolic potency of S. mutans and L. acidophilus. aPDT also significantly reduced the expression levels of gtfB and slpA mRNA due to the increased endogenous ROS generation. The findings suggest that Emo@PDL-Exo-mediated aPDT could be a promising antimicrobial approach against cariogenic microorganisms.
MeSH term(s)	Humans ; Photosensitizing Agents/pharmacology ; Photosensitizing Agents/therapeutic use ; Emodin/pharmacology ; Reactive Oxygen Species ; Exosomes ; Molecular Docking Simulation ; Periodontal Ligament ; Photochemotherapy/methods ; Anti-Infective Agents ; Streptococcus mutans/radiation effects ; Biofilms ; Stem Cells
Chemical Substances	Photosensitizing Agents ; Emodin (KA46RNI6HN) ; Reactive Oxygen Species ; Anti-Infective Agents
Language	English
Publishing date	2024-03-07
Publishing country	England
Document type	Journal Article
ZDB-ID	2091511-1
ISSN	1472-6831 ; 1472-6831
ISSN (online)	1472-6831
ISSN	1472-6831
DOI	10.1186/s12903-024-04062-7
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Article: Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins.

Pourhajibagher, Maryam / Bahador, Abbas

AMB Express

2024 Volume 14, Issue 1, Page(s) 29

Abstract: The presence of oropharyngeal human papillomavirus (HPV)-18 E6 and E7 oncoproteins is highly significant in the progression of oropharyngeal cancer. Natural flavonoid compounds have potential as photosensitizers for light-activated antimicrobial therapy ... ...

Abstract	The presence of oropharyngeal human papillomavirus (HPV)-18 E6 and E7 oncoproteins is highly significant in the progression of oropharyngeal cancer. Natural flavonoid compounds have potential as photosensitizers for light-activated antimicrobial therapy against HPV-associated oropharyngeal cancer. This study evaluated five natural flavonoid glycosides including Fisetin, Kaempferol, Morin, Myricetin, and Quercetin as photosensitizers against HPV-18 E6 and E7 oncoproteins using computational methods. After obtaining the amino acid sequences of HPV-18 E6 and E7, various tools were used to predict and verify their properties. The PubChem database was then examined to identify potential natural flavonoid glycosides, followed by predictions of their drug-likeness and ADMET properties. Subsequently, molecular docking was conducted to enhance the screening accuracy and to gain insights into the interactions between the natural compounds and the active sites of HPV-18 E6 and E7 oncoproteins. The protein structures of E6 and E7 were predicted and validated to be reliable. The results of molecular docking demonstrated that Kaempferol exhibited the highest binding affinity to both E6 and E7. All compounds satisfied Lipinski's rules of drug-likeness, except Myricetin. They showed high absorption, distribution volume and similar ADMET profiles with no toxicity. In summary, natural flavonoid glycosides, especially Kaempferol, show potential as photosensitizers for antimicrobial photodynamic therapy against HPV-associated oropharyngeal cancer through inhibition of E6 and E7 oncoproteins. These findings provide insights into the development of novel therapeutic strategies based on antimicrobial photodynamic therapy.
Language	English
Publishing date	2024-03-11
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2621432-5
ISSN	2191-0855
ISSN	2191-0855
DOI	10.1186/s13568-024-01684-6
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Article: Molecular Modeling and Simulation Analysis of Antimicrobial Photodynamic Therapy Potential for Control of COVID-19

Pourhajibagher, Maryam

The scientific world journal. 2022 May 31, v. 2022

2022

Abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) can enter the host cells by binding the viral surface spike glycoprotein (SG) to angiotensin-converting enzyme 2. Since antiviral photodynamic therapy (aPDT) has been described as a new method for inhibiting viral infections, it is important to evaluate whether it can be used as a photoactivated disinfectant to control COVID-19. In this in silico study, SARS-CoV-2-SG was selected as a novel target for curcumin as a photosensitizer during aPDT to exploit its physicochemical properties, molecular modeling, hierarchical nature of protein structure, and functional analysis using several bioinformatics tools and biological databases. The results of a detailed computational investigation revealed that SARS-CoV-2-SG is most similar to 6VXX_A, with 100% query cover and identity. The predicted structure of SARS-CoV-2-SG displayed that it is a protein with a positive charge and random coil dominates other secondary structures located outside the viral cell. The protein-protein interaction network showed that SARS-CoV-2-SG interacted with ten potential interacting partners. In addition, primary screening of binding modes through molecular docking showed that curcumin desires to bind and interact with residues of SARS-CoV-2-SG as the main site to enhance the yield of aPDT. Overall, the computer simulation reveals that SARS-CoV-2-SG can be a suitable target site for interaction with curcumin during aPDT.
Keywords	COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; bioinformatics ; computer simulation ; curcumin ; disinfectants ; glycoproteins ; peptidyl-dipeptidase A ; photochemotherapy ; photosensitizing agents ; protein structure ; protein-protein interactions ; simulation models
Language	English
Dates of publication	2022-0531
Publishing place	Hindawi
Document type	Article
ZDB-ID	2075968-X
ISSN	1537-744X
ISSN	1537-744X
DOI	10.1155/2022/7089576
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Natural photosensitizers potentiate the targeted antimicrobial photodynamic therapy as the Monkeypox virus entry inhibitors: An in silico approach.

Pourhajibagher, Maryam / Bahador, Abbas

Photodiagnosis and photodynamic therapy

2023 Volume 43, Page(s) 103656

Abstract: Background: Monkeypox is a viral zoonotic disease that has emerged as a threat to public health. Currently, there is no treatment approved specifically targeting Monkeypox disease. Hence, it is essential to identify and develop therapeutic approaches to ...

Abstract	Background: Monkeypox is a viral zoonotic disease that has emerged as a threat to public health. Currently, there is no treatment approved specifically targeting Monkeypox disease. Hence, it is essential to identify and develop therapeutic approaches to the Monkeypox virus. In the current in silico paper, we comprehensively involve using computer simulations and modeling to insights and predict hypotheses on the potential of natural photosensitizers-mediated targeted antimicrobial photodynamic therapy (aPDT) against D8L as a Monkeypox virus protein involved in viral cell entry. Materials and methods: In the current study, computational techniques such as molecular docking were combined with in silico ADMET predictions to examine how Curcumin (Cur), Quercetin (Qct), and Riboflavin (Rib) as the natural photosensitizers bind to the D8L protein in Monkeypox virus, as well as to determine pharmacokinetic properties of these photosensitizers. Results: The three-dimensional structure of the D8L protein in the Monkeypox virus was constructed using homology modeling (PDB ID: 4E9O). According to the physicochemical properties and functional characterization, 4E9O was a stable protein with the nature of a hydrophilic structure. The docking studies employing a three-dimensional model of 4E9O with natural photosensitizers exhibited good binding affinity. D8L protein illustrated the best docking score (-7.6 kcal/mol) in relation to the Rib and displayed good docking scores in relation to the Cur (-7.0 kcal/mol) and Qct (-7.5 kcal/mol). Conclusions: The findings revealed that all three photosensitizers were found to obey the criteria of Lipinski's rule of five and displayed drug-likeness. Moreover, all the tested photosensitizers were found to be non-hepatotoxic and non-cytotoxic. In summary, our investigation identified Cur, Qct, and Rib could efficiently interact with D8L protein with a strong binding affinity. It can be concluded that aPDT using these natural photosensitizers may be considered an adjuvant treatment against Monkeypox disease.
MeSH term(s)	Humans ; Photosensitizing Agents/pharmacology ; Photochemotherapy/methods ; Molecular Docking Simulation ; Monkeypox virus ; Mpox (monkeypox) ; Anti-Infective Agents ; Molecular Dynamics Simulation ; Curcumin
Chemical Substances	Photosensitizing Agents ; Anti-Infective Agents ; Curcumin (IT942ZTH98)
Language	English
Publishing date	2023-06-17
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2149918-4
ISSN	1873-1597 ; 1572-1000
ISSN (online)	1873-1597
ISSN	1572-1000
DOI	10.1016/j.pdpdt.2023.103656
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Article ; Online: Exosomes: Friends or Foes in Microbial Infections?

Teymouri, Samane / Pourhajibagher, Maryam / Bahador, Abbas

Infectious disorders drug targets

2024

Abstract: The use of new approaches is necessary to address the global issue of infections caused by drug-resistant pathogens. Antimicrobial photodynamic therapy (aPDT) is a promising approach that reduces the emergence of drug resistance, and no resistance has ... ...

Abstract	The use of new approaches is necessary to address the global issue of infections caused by drug-resistant pathogens. Antimicrobial photodynamic therapy (aPDT) is a promising approach that reduces the emergence of drug resistance, and no resistance has been reported thus far. APDT involves using a photosensitizer (PS), a light source, and oxygen. The mechanism of aPDT is that a specific wavelength of light is directed at the PS in the presence of oxygen, which activates the PS and generates reactive oxygen species (ROS), consequently causing damage to microbial cells. However, due to the PS's poor stability, low solubility in water, and limited bioavailability, it is necessary to employ drug delivery platforms to enhance the effectiveness of PS in photodynamic therapy (PDT). Exosomes are considered a desirable carrier for PS due to their specific characteristics, such as low immunogenicity, innate stability, and high ability to penetrate cells, making them a promising platform for drug delivery. Additionally, exosomes also possess antimicrobial properties, although in some cases, they may enhance microbial pathogenicity. As there are limited studies on the use of exosomes for drug delivery in microbial infections, this review aims to present significant points that can provide accurate insights.
Language	English
Publishing date	2024-01-17
Publishing country	United Arab Emirates
Document type	Journal Article
ZDB-ID	2234298-9
ISSN	2212-3989 ; 1871-5265
ISSN (online)	2212-3989
ISSN	1871-5265
DOI	10.2174/0118715265264388231128045954
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Article ; Online: The flexural strength of orthodontic acrylic resin containing resveratrol nanoparticles as antimicrobial agent: An in vitro study.

Bahrami, Rashin / Gharibpour, Fateme / Pourhajibagher, Maryam / Bahador, Abbas

International orthodontics

2024 Volume 22, Issue 2, Page(s) 100846

Abstract: Objective: This study aimed to evaluate how the addition of resveratrol nanoparticles (RNPs), which act as an antimicrobial agent, affects the strength of acrylic resin used in orthodontics.: Methods: According to ISO 20795-1-2013, 76 cold cure ... ...

Abstract	Objective: This study aimed to evaluate how the addition of resveratrol nanoparticles (RNPs), which act as an antimicrobial agent, affects the strength of acrylic resin used in orthodontics. Methods: According to ISO 20795-1-2013, 76 cold cure acrylic resin samples (65×10×3.3mm) were prepared. The samples were divided into four groups (19 samples in each group) based on RN concentrations added to 1mL acrylic monomer (0 for control, 256, 512, and 1024μg/mL). Flexural strength was assessed in megapascal (MPa) using a universal testing machine. Data analysis involved nonparametric Kruskal-Wallis analysis of variance and pairwise post-hoc Dunn's test. Results: The flexural strength decreased as the concentration of RNPs increased, with the lowest value observed at 1024μg/mL (63.06±5.33MPa). The control group exhibited the highest mean of flexural strength (88.43±4.41MPa), followed by the groups with RNPs at the concentrations of 256μg/mL (82.69±4.41MPa) and 512μg/mL (76.02±4.59MPa). Conclusion: In conclusion, the addition of RNs to orthodontic acrylic resin had a dose-dependent impact on its flexural strength. Based on the findings, we recommend incorporating RNs at a concentration of 256μg/mL as an antimicrobial agent in orthodontic acrylic resin. However, further research is necessary to assess the long-term effects and clinical applications of this approach.
Language	English
Publishing date	2024-02-09
Publishing country	France
Document type	Journal Article
ISSN	1879-680X
ISSN (online)	1879-680X
DOI	10.1016/j.ortho.2024.100846
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Article ; Online: Characteristics and Applications of Peptide Nucleic Acid in the Treatment of Infectious Diseases and the Effect of Antimicrobial Photodynamic Therapy on Treatment Effectiveness.

Javanmard, Zahra / Pourhajibagher, Maryam / Bahador, Abbas

Infectious disorders drug targets

2024 Volume 24, Issue 1, Page(s) e240723219021

Abstract: Antibiotic resistance is a growing global problem, so there is an urgent need for new antimicrobial agents and strategies. Peptide nucleic acid (PNA) oligomers could be designed and utilized as gene-specific oligonucleotides to target any infectious ... ...

Abstract	Antibiotic resistance is a growing global problem, so there is an urgent need for new antimicrobial agents and strategies. Peptide nucleic acid (PNA) oligomers could be designed and utilized as gene-specific oligonucleotides to target any infectious agents. Selectivity and high-affinity binding are the main properties of PNA. However, in therapeutic applications, intracellular delivery of peptide nucleic acids is still a challenge. In photodynamic therapy (PDT), which could be a useful adjunct to mechanical and antibiotics in removing pathogenic agents, low-power lasers are used in appropriate wavelength for killing the microorganisms that have been treated with a photosensitizer drug. Antimicrobial photodynamic therapy (aPDT) in combination with lipid-charged nanoparticles of PNA is a promising alternative therapy proposed to control infectious diseases. This review summarizes progress in the uptake of peptide nucleic acids at intracellular targets. In addition, we focus on recent nanoparticle- based strategies to efficiently deliver conventional and chemically modified peptide nucleic acids. The likely impact of using two treatment methods simultaneously, i.e., PNP and PDT, has already been discussed.
MeSH term(s)	Humans ; Peptide Nucleic Acids/pharmacology ; Peptide Nucleic Acids/therapeutic use ; Anti-Infective Agents/pharmacology ; Anti-Infective Agents/therapeutic use ; Communicable Diseases/drug therapy ; Photochemotherapy ; Treatment Outcome
Chemical Substances	Peptide Nucleic Acids ; Anti-Infective Agents
Language	English
Publishing date	2024-01-29
Publishing country	United Arab Emirates
Document type	Review ; Journal Article
ZDB-ID	2234298-9
ISSN	2212-3989 ; 1871-5265
ISSN (online)	2212-3989
ISSN	1871-5265
DOI	10.2174/1871526523666230724120957
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Article ; Online: Physico-mechanical properties, antimicrobial activities, and anti-biofilm potencies of orthodontic adhesive containing cerium oxide nanoparticles against

Pourhajibagher, Maryam / Bahador, Abbas

Folia medica

2022 Volume 64, Issue 2, Page(s) 252–259

Abstract: Introduction: White spot lesions around orthodontic brackets may lead to the formation of dental caries during and following fixed orthodontic treatment. ...

Abstract	Introduction: White spot lesions around orthodontic brackets may lead to the formation of dental caries during and following fixed orthodontic treatment.
MeSH term(s)	Anti-Bacterial Agents ; Anti-Infective Agents ; Cerium ; Dental Caries ; Dental Cements ; Humans ; Nanoparticles ; Streptococcus mutans
Chemical Substances	Anti-Bacterial Agents ; Anti-Infective Agents ; Dental Cements ; Cerium (30K4522N6T) ; ceric oxide (619G5K328Y)
Language	English
Publishing date	2022-06-13
Publishing country	Bulgaria
Document type	Journal Article
ZDB-ID	300275-5
ISSN	1314-2143 ; 0430-8638 ; 0204-8043
ISSN (online)	1314-2143
ISSN	0430-8638 ; 0204-8043
DOI	10.3897/folmed.64.e60418
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