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Article: Discovery of novel inhibitors of ghrelin O-acyltransferase enzyme: an

Hosseini, Faezeh Sadat / Ghassempour, Alireza / Amanlou, Massoud

2022 Volume 17, Issue 5, Page(s) 540–557

Abstract: Background and purpose: Ghrelin is known as a hunger hormone and plays a pivotal role in appetite, food intake, energy balance, glucose metabolism, and insulin secretion, making it a potential target for the treatment of obesity and type 2 diabetes. The ...

Abstract	Background and purpose: Ghrelin is known as a hunger hormone and plays a pivotal role in appetite, food intake, energy balance, glucose metabolism, and insulin secretion, making it a potential target for the treatment of obesity and type 2 diabetes. The essential maturation step of ghrelin to activate the GHS-R1a is the octanoylation of the Ser3, which is catalyzed by the ghrelin O-acyltransferase enzyme (GOAT) enzyme. Therefore, the inhibition of GOAT may be useful for treating ghrelin-related diseases. Experimental approach: To discover the novel inhibitors against GOAT enzyme by a fast and accurate computational method, here, we tried to develop the homology model of GOAT. Subsequently, the generated model was stabilized by molecular dynamics simulation. The consecutive process of docking, pharmacophore mapping, and large-scale virtual screening were performed to find the potential hit compounds. Findings / results: The homology model of the GOAT enzyme was generated and the quality of 3D structures was increased to the highest level of > 99.8% of residue in allowed regions. The model was inserted into the lipid bilayer and was stabilized by molecular dynamics simulation in 200 ns. The sequential process of pharmacophore-based virtual screening led to the introduction of three compounds including ethaverine, kaempferitrin, and reglitazar as optimal candidates for GOAT inhibition. Conclusion and implications: The results of this study may provide a starting point for further investigation for drug design in the case of GOAT inhibitors and help pave the way for clinical targeting of obesity and type 2 diabetes.
Language	English
Publishing date	2022-09-08
Publishing country	Iran
Document type	Journal Article
ZDB-ID	2400156-9
ISSN	1735-9414 ; 1735-5362
ISSN (online)	1735-9414
ISSN	1735-5362
DOI	10.4103/1735-5362.355212
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Article: Tankyrase Inhibitor for Cardiac Tissue Regeneration: an

Hosseini, Faezeh Sadat / Amanlou, Arash / Amanlou, Massoud

Iranian journal of pharmaceutical research : IJPR

2022 Volume 20, Issue 4, Page(s) 315–328

Abstract: Myocardial infarction causes heart tissue damages; therefore, using non-invasive methods to regenerate the heart tissue could be very helpful. Recent studies claimed that the inhibition of the Wnt signaling could promote cardiac remodeling and induce ... ...

Abstract	Myocardial infarction causes heart tissue damages; therefore, using non-invasive methods to regenerate the heart tissue could be very helpful. Recent studies claimed that the inhibition of the Wnt signaling could promote cardiac remodeling and induce cardiac regeneration. Therefore, a tankyrase inhibitor to stabilize the AXIN and inhibit the Wnt/β-catenin signaling pathway will induce cardiac regeneration after injury. In this regard, virtual screening procedure, using molecular docking of 9127 FDA and world approved drugs, including herbal medicine, was done over the crystal structures of tankyrase 1 (TNKS1) and tankyrase 2 (TNKS2) catalytic poly (ADP-ribose) polymerase (PARP) domains with PDB ID: 2RF5 and 3KR7, respectively, to find potential small molecule inhibitors to regenerate injured heart tissue. Subsequently, molecular dynamics simulations were done to assess the stability of selected ligands phenothrin and ethyl rosinate in the binding pocket of TNKS1 and TNKS2 for 100 ns, respectively. Both compounds show suitable interaction in their binding pocket. The molecular dynamics simulation results confirm their stability. The binding free energy of complexes was carried out by the MM-PBSA method. ADME properties also indicate the potential of drug-likeness of both compounds. Taking together both drugs may be promising for inducing cardiac regeneration after injury. Nevertheless, clinical approval remains.
Language	English
Publishing date	2022-02-10
Publishing country	Iran
Document type	Journal Article
ZDB-ID	2578271-X
ISSN	1735-0328 ; 1726-6890
ISSN	1735-0328 ; 1726-6890
DOI	10.22037/ijpr.2021.115367.15339
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Article ; Online: The Antidiabetic Drug Metformin Attenuated Depressive and Anxietylike Behaviors and Oxidative Stress in the Brain in a Rodent Model of Inflammation Induced by Lipopolysaccharide in Male Rats.

Kakhki, Faezeh Sadat Hosseini / Asghari, Amir / Bardaghi, Zahra / Anaeigoudari, Akbar / Beheshti, Farimah / Salmani, Hossein / Hosseini, Mahmoud

Endocrine, metabolic & immune disorders drug targets

2024

Abstract: Background: Inflammation is considered to be a link between diabetes and central nervous system (CNS) disorders, including depression and anxiety. Metformin is suggested to have antioxidant, anti-inflammatory, and mood-improving effects. The aim of the ... ...

Abstract	Background: Inflammation is considered to be a link between diabetes and central nervous system (CNS) disorders, including depression and anxiety. Metformin is suggested to have antioxidant, anti-inflammatory, and mood-improving effects. The aim of the current research was to investigate the effects of the antidiabetic drug metformin on depressive- and anxiety- like behaviors and oxidative stress in the brain in a rodent model of inflammation induced by lipopolysaccharide (LPS) in male rats. Materials and methods: The rats were treated as follows: (1) Vehicle instead of metformin and lipopolysaccharide, (2) Lipopolysaccharide (1 mg/ kg) + vehicle instead of metformin, (3-5) Lipopolysaccharide + 50, 100, or 150 mg/ kg of metformin. After the behavioral tests, including open field (OF), elevated pulse maze (EPM), and force swimming (FS) tests, the brains were removed, and malondialdehyde (MDA), nitric oxide (NO) metabolites, total thiol, catalase (CAT) activity, interleukin-6 (IL-6) and superoxide dismutase (SOD) activity were determined. Results: In the EPM, metformin increased the open arm time and entry and decreased closed arm time and entry. In the FS test, metformin lowered the immobility and increased active time compared to lipopolysaccharide. In the OF test, metformin increased total crossing and total distance, time spent, traveled distance, and crossing number in the central zone. As a result of metformin administration, IL-6, MDA, and NO metabolites were decreased while thiol content, SOD, and CAT activity were increased. Conclusion: The results indicated that the well-known antidiabetic drug metformin attenuated depressive- and anxiety-like behaviors induced by inflammation in rats. These beneficial effects are suggested to be due to their attenuating effects on neuroinflammation, oxidative stress, and NO in the brain.
Language	English
Publishing date	2024-01-25
Publishing country	United Arab Emirates
Document type	Journal Article
ZDB-ID	2228325-0
ISSN	2212-3873 ; 1871-5303
ISSN (online)	2212-3873
ISSN	1871-5303
DOI	10.2174/0118715303275039231228065050
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Article ; Online: Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study.

Hosseini, Faezeh Sadat / Amanlou, Massoud

Life sciences

2020 Volume 258, Page(s) 118205

Abstract: Aims: Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this ... ...

Abstract	Aims: Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this disease. The researchers tried different treatment options which are not specific. The current study aims to identify potential small molecule inhibitors against the main protease protein of SARS-CoV-2 by the computational approach. Main methods: In this study, a virtual screening procedure employing docking of the two different datasets from the ZINC database, including 1615 FDA approved drugs and 4266 world approved drugs were used to identify new potential small molecule inhibitors for the newly released crystal structure of main protease protein of SARS-CoV-2. In the following to validate the docking result, molecular dynamics simulations were applied on selected ligands to identify the behavior and stability of them in the binding pocket of the main protease in 150 nanoseconds (ns). Furthermore, binding energy using the MMPBSA approach was also calculated. Key findings: The result indicates that simeprevir (Hepatitis C virus NS3/4A protease inhibitor) and pyronaridine (antimalarial agent) could fit well to the binding pocket of the main protease and because of some other beneficial features including broad-spectrum antiviral properties and ADME profile, they might be a promising drug candidate for repurposing to the treatment of COVID-19. Significance: Simeprevir and pyronaridine were selected by the combination of virtual screening and molecular dynamics simulation approaches as a potential candidate for treatment of COVID-19.
MeSH term(s)	Antimalarials/pharmacology ; Antiviral Agents/pharmacology ; Betacoronavirus/drug effects ; Betacoronavirus/enzymology ; COVID-19 ; Coronavirus 3C Proteases ; Coronavirus Infections/drug therapy ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism ; Drug Repositioning ; Hepacivirus/drug effects ; Hepacivirus/enzymology ; Hepatitis C/drug therapy ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Naphthyridines/pharmacology ; Pandemics ; Pneumonia, Viral/drug therapy ; Protease Inhibitors/pharmacology ; SARS-CoV-2 ; Serine Proteases ; Simeprevir/pharmacology ; Small Molecule Libraries/pharmacology ; Viral Nonstructural Proteins/antagonists & inhibitors ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
Chemical Substances	Antimalarials ; Antiviral Agents ; Naphthyridines ; Protease Inhibitors ; Small Molecule Libraries ; Viral Nonstructural Proteins ; Simeprevir (9WS5RD66HZ) ; NS3-4A serine protease, Hepatitis C virus (EC 3.4.-) ; Serine Proteases (EC 3.4.-) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; pyronaridine (TD3P7Q3SG6)
Keywords	covid19
Language	English
Publishing date	2020-08-08
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	3378-9
ISSN	1879-0631 ; 0024-3205
ISSN (online)	1879-0631
ISSN	0024-3205
DOI	10.1016/j.lfs.2020.118205
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Article: Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study

Hosseini, Faezeh Sadat / Amanlou, Massoud

Life sciences. 2020 Oct. 01, v. 258

2020

Abstract: Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this disease. ...

Abstract	Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this disease. The researchers tried different treatment options which are not specific. The current study aims to identify potential small molecule inhibitors against the main protease protein of SARS-CoV-2 by the computational approach.In this study, a virtual screening procedure employing docking of the two different datasets from the ZINC database, including 1615 FDA approved drugs and 4266 world approved drugs were used to identify new potential small molecule inhibitors for the newly released crystal structure of main protease protein of SARS-CoV-2. In the following to validate the docking result, molecular dynamics simulations were applied on selected ligands to identify the behavior and stability of them in the binding pocket of the main protease in 150 nanoseconds (ns). Furthermore, binding energy using the MMPBSA approach was also calculated.The result indicates that simeprevir (Hepatitis C virus NS3/4A protease inhibitor) and pyronaridine (antimalarial agent) could fit well to the binding pocket of the main protease and because of some other beneficial features including broad-spectrum antiviral properties and ADME profile, they might be a promising drug candidate for repurposing to the treatment of COVID-19.Simeprevir and pyronaridine were selected by the combination of virtual screening and molecular dynamics simulation approaches as a potential candidate for treatment of COVID-19.
Keywords	COVID-19 infection ; Hepatitis C virus ; Severe acute respiratory syndrome coronavirus 2 ; crystal structure ; data collection ; databases ; energy ; ligands ; molecular dynamics ; proteinase inhibitors ; proteinases ; pyronaridine ; China
Language	English
Dates of publication	2020-1001
Publishing place	Elsevier Inc.
Document type	Article
Note	NAL-light
ZDB-ID	3378-9
ISSN	1879-0631 ; 0024-3205
ISSN (online)	1879-0631
ISSN	0024-3205
DOI	10.1016/j.lfs.2020.118205
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Imidazo[1,2-c]quinazolines as a novel and potent scaffold of α-glucosidase inhibitors: design, synthesis, biological evaluations, and in silico studies.

Peytam, Fariba / Hosseini, Faezeh Sadat / Hekmati, Malak / Bayati, Bahareh / Moghadam, Mahdis Sadeghi / Emamgholipour, Zahra / Firoozpour, Loghman / Mojtabavi, Somayeh / Faramarzi, Mohammad Ali / Sadat-Ebrahimi, Seyed Esmaeil / Tehrani, Maliheh Barazandeh / Foroumadi, Alireza

Scientific reports

2023 Volume 13, Issue 1, Page(s) 15672

Abstract: α-Glucosidase inhibition is an approved treatment for type 2 diabetes mellitus (T2DM). In an attempt to develop novel anti-α-glucosidase agents, two series of substituted imidazo[1,2-c]quinazolines, namely 6a-c and 11a-o, were synthesized using a simple, ...

Abstract	α-Glucosidase inhibition is an approved treatment for type 2 diabetes mellitus (T2DM). In an attempt to develop novel anti-α-glucosidase agents, two series of substituted imidazo[1,2-c]quinazolines, namely 6a-c and 11a-o, were synthesized using a simple, straightforward synthetic routes. These compounds were thoroughly characterized by IR,
MeSH term(s)	Humans ; Glycoside Hydrolase Inhibitors/pharmacology ; Acarbose/pharmacology ; Quinazolines/pharmacology ; Diabetes Mellitus, Type 2/drug therapy ; Kinetics ; Molecular Docking Simulation ; Saccharomyces cerevisiae ; alpha-Glucosidases
Chemical Substances	Glycoside Hydrolase Inhibitors ; Acarbose (T58MSI464G) ; Quinazolines ; alpha-Glucosidases (EC 3.2.1.20)
Language	English
Publishing date	2023-09-21
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-023-42549-5
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Article ; Online: Indole alkaloids as potential candidates against COVID-19: an in silico study.

Mohseni, Mehran / Bahrami, Hamed / Farajmand, Bahman / Hosseini, Faezeh Sadat / Amanlou, Massoud / Salehabadi, Hafezeh

Journal of molecular modeling

2022 Volume 28, Issue 6, Page(s) 144

Abstract: COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans' life quality and survival. Since the main protease ( ... ...

Abstract	COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans' life quality and survival. Since the main protease (M
MeSH term(s)	Alkaloids/pharmacology ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Humans ; Indole Alkaloids ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Protease Inhibitors/therapeutic use ; SARS-CoV-2
Chemical Substances	Alkaloids ; Antiviral Agents ; Indole Alkaloids ; Protease Inhibitors
Language	English
Publishing date	2022-05-11
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1284729-X
ISSN	0948-5023 ; 1610-2940
ISSN (online)	0948-5023
ISSN	1610-2940
DOI	10.1007/s00894-022-05137-4
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Article ; Online: Effect of Sanguisorba minor on scopolamine-induced memory loss in rat: involvement of oxidative stress and acetylcholinesterase.

Hosseini, Zeinab / Mansouritorghabeh, Fatemeh / Kakhki, Faezeh Sadat Hosseini / Hosseini, Mahmoud / Rakhshandeh, Hassan / Hosseini, Azar / Hasanpour, Maede / Iranshahi, Mehrdad / Rajabian, Arezoo

Metabolic brain disease

2022 Volume 37, Issue 2, Page(s) 473–488

Abstract: Sanguisorba minor (S. minor) has neuroprotective and antioxidant activities. However, its potential benefits in ameliorating learning and memory functions have been explored in no studies up to now. So, in the current study, rats were treated with S. ... ...

Abstract	Sanguisorba minor (S. minor) has neuroprotective and antioxidant activities. However, its potential benefits in ameliorating learning and memory functions have been explored in no studies up to now. So, in the current study, rats were treated with S. minor hydro-ethanolic extract (50, 100, and 200 mg/kg, intraperitoneal (i.p.)) as well as rivastigmine (0.5 mg/kg, i.p.) for 21 consecutive days. Thereafter, their behavioral performance was assessed using Morris water maze (MWM) and passive avoidance (PA) tasks. Notably, 30 min before conducting the tasks, scopolamine was injected. Finally, the biochemical assessments were done using the brain tissue. The extract characterization was performed by liquid chromatography-mass spectrometry, which confirmed the presence of quercetin, myricetin, kaempferol, catechin, ellagic acid, and gallic acid derivatives. In the MWM test, the extract reduced both escape latency and the travelled distance, compared to the scopolamine group. Moreover, in the PA test, the latency to enter the dark chamber significantly increased by the extract, compared to the scopolamine group (p < 0.05-p < 0.001). Notably, the beneficial effects of S. minor on cognitive performance of the scopolamine-treated rats appeared to be similar or even better than rivastigmine in behavior performance. Similar to rivastigmine, it was observed that the extract attenuated both AChE activity and oxidative injury in the brain as evidenced by the increased antioxidant enzymes and total thiol content; however, it decreased malondialdehyde level (p < 0.05-p < 0.001). In conclusion, the results suggested the effectiveness of S. minor in preventing cognitive dysfunction induced by scopolamine. Accordingly, these protective effects might be produced by the regulation of cholinergic activity and oxidative stress. S. minor could be considered as a potential alternative therapy in cognition disorders.
MeSH term(s)	Acetylcholinesterase/metabolism ; Animals ; Maze Learning ; Memory Disorders/chemically induced ; Memory Disorders/drug therapy ; Oxidative Stress ; Plant Extracts/pharmacology ; Plant Extracts/therapeutic use ; Rats ; Sanguisorba/metabolism ; Scopolamine/pharmacology
Chemical Substances	Plant Extracts ; Scopolamine (DL48G20X8X) ; Acetylcholinesterase (EC 3.1.1.7)
Language	English
Publishing date	2022-01-04
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	632824-6
ISSN	1573-7365 ; 0885-7490
ISSN (online)	1573-7365
ISSN	0885-7490
DOI	10.1007/s11011-021-00898-y
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Article: Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study

Hosseini, Faezeh Sadat / Amanlou, Massoud

Life Sci

Abstract: AIMS: Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this ... ...

Abstract	AIMS: Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the lack of definitive treatment for this disease. The researchers tried different treatment options which are not specific. The current study aims to identify potential small molecule inhibitors against the main protease protein of SARS-CoV-2 by the computational approach. MAIN METHODS: In this study, a virtual screening procedure employing docking of the two different datasets from the ZINC database, including 1615 FDA approved drugs and 4266 world approved drugs were used to identify new potential small molecule inhibitors for the newly released crystal structure of main protease protein of SARS-CoV-2. In the following to validate the docking result, molecular dynamics simulations were applied on selected ligands to identify the behavior and stability of them in the binding pocket of the main protease in 150 nanoseconds (ns). Furthermore, binding energy using the MMPBSA approach was also calculated. KEY FINDINGS: The result indicates that simeprevir (Hepatitis C virus NS3/4A protease inhibitor) and pyronaridine (antimalarial agent) could fit well to the binding pocket of the main protease and because of some other beneficial features including broad-spectrum antiviral properties and ADME profile, they might be a promising drug candidate for repurposing to the treatment of COVID-19. SIGNIFICANCE: Simeprevir and pyronaridine were selected by the combination of virtual screening and molecular dynamics simulation approaches as a potential candidate for treatment of COVID-19.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #695845
Database	COVID19

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Article: Design, synthesis, and evaluation of novel racecadotril-tetrazole-amino acid derivatives as new potent analgesic agents.

Asadi, Mehdi / Mohammadi-Khanaposhtani, Maryam / Hosseini, Faezeh Sadat / Gholami, Mahdi / Dehpour, Ahmad Reza / Amanlou, Massoud

Research in pharmaceutical sciences

2021 Volume 16, Issue 4, Page(s) 341–357

Abstract: Background and purpose: Although pain is one of the most common symptoms of diseases, it is often mismanaged due to limited access to painkillers and ineffectiveness, unacceptable side effects, or the possibility of abuse. However, an alternative ... ...

Abstract	Background and purpose: Although pain is one of the most common symptoms of diseases, it is often mismanaged due to limited access to painkillers and ineffectiveness, unacceptable side effects, or the possibility of abuse. However, an alternative approach to existing analgesics is to indirectly increase endogenous pain relief pathways by neprilysin (an enkephalinase) inhibitors. This enzyme breaks down and inactivates enkephalin, dynorphin, endorphins, and their derivatives. Experimental approach: In this project, a new series of racecadotril-tetrazole-amino acid derivatives Findings/results: Most of the synthesized compounds showed moderate to good analgesic effects in hot plat and tail-flick test in comparison to morphine and racecadotril. Compounds Conclusion and implications: Racecadotril-tetrazole-amino acid derivatives, as potential antinociceptive agents, demonstrated moderate to good antinociceptive activities comparable with morphine and higher than racecadotril.
Language	English
Publishing date	2021-06-30
Publishing country	Iran
Document type	Journal Article
ZDB-ID	2400156-9
ISSN	1735-9414 ; 1735-5362
ISSN (online)	1735-9414
ISSN	1735-5362
DOI	10.4103/1735-5362.319573
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