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Article ; Online: Targeting thioredoxin glutathione reductase as a potential antischistosomal drug target.

Eweas, Ahmad F / Allam, Gamal

2018 Volume 225, Page(s) 94–102

Abstract: Schistosomiasis represents a world health major problem affecting more than 206 million people worldwide. Up to date, praziquantel (PZQ) is the sole chemotherapeutic agent used in clinics for the treatment of schistosomiasis. The resistance to PZQ ... ...

Abstract	Schistosomiasis represents a world health major problem affecting more than 206 million people worldwide. Up to date, praziquantel (PZQ) is the sole chemotherapeutic agent used in clinics for the treatment of schistosomiasis. The resistance to PZQ chemotherapy that has been emerged against some schistosome phenotypes represents the most serious PZQ-related problem so far. Therefore, it is clear that there is a substantial need to develop novel and effective antischistosomal agents in order to ensure the effective drug control of schistosomiasis in the future. It is well-documented that the thiol redox homeostasis of schistosomes is entirely based on a single enzyme named thioredoxin-glutathione reductase (TGR). Thus, TGR is an essential protein for the survival of schistosomes which means that TGR is a valid and promising target for the recent antischistosomal drug-discovery approaches. This review aimed to shed light on potential lead compounds that may inhibit TGR activity and consequently could be tested as a potential antischistsomal drugs. In the current review we discussed multiple drug discovery approaches for new compounds targeting TGR and its implementation.
MeSH term(s)	Animals ; Anthelmintics/pharmacology ; Enzyme Inhibitors/pharmacology ; Genes, Essential ; Helminth Proteins/antagonists & inhibitors ; Helminth Proteins/genetics ; Multienzyme Complexes/antagonists & inhibitors ; Multienzyme Complexes/genetics ; NADH, NADPH Oxidoreductases/antagonists & inhibitors ; NADH, NADPH Oxidoreductases/genetics ; Schistosoma/drug effects ; Schistosoma/enzymology ; Schistosoma/genetics
Chemical Substances	Anthelmintics ; Enzyme Inhibitors ; Helminth Proteins ; Multienzyme Complexes ; NADH, NADPH Oxidoreductases (EC 1.6.-) ; thioredoxin glutathione reductase (EC 1.6.4.-)
Language	English
Publishing date	2018-10-04
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	756166-0
ISSN	1872-9428 ; 0166-6851
ISSN (online)	1872-9428
ISSN	0166-6851
DOI	10.1016/j.molbiopara.2018.09.004
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Article: Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2.

Eweas, Ahmad F / Alhossary, Amr A / Abdel-Moneim, Ahmed S

Frontiers in microbiology

2021 Volume 11, Page(s) 592908

Abstract: SARS-CoV-2 is a newly emerged coronavirus that causes a respiratory disease with variable severity and fatal consequences. It was first reported in Wuhan and subsequently caused a global pandemic. The viral spike protein binds with the ACE-2 cell surface ...

Abstract	SARS-CoV-2 is a newly emerged coronavirus that causes a respiratory disease with variable severity and fatal consequences. It was first reported in Wuhan and subsequently caused a global pandemic. The viral spike protein binds with the ACE-2 cell surface receptor for entry, while TMPRSS2 triggers its membrane fusion. In addition, RNA dependent RNA polymerase (RdRp), 3'-5' exoribonuclease (nsp14), viral proteases, N, and M proteins are important in different stages of viral replication. Accordingly, they are attractive targets for different antiviral therapeutic agents. Although many antiviral agents have been used in different clinical trials and included in different treatment protocols, the mode of action against SARS-CoV-2 is still not fully understood. Different potential repurposed drugs, including, chloroquine, hydroxychloroquine, ivermectin, remdesivir, and favipiravir, were screened in the present study. Molecular docking of these drugs with different SARS-CoV-2 target proteins, including spike and membrane proteins, RdRp, nucleoproteins, viral proteases, and nsp14, was performed. Moreover, the binding affinities of the human ACE-2 receptor and TMPRSS2 to the different drugs were evaluated. Molecular dynamics simulation and MM-PBSA calculation were also conducted. Ivermectin and remdesivir were found to be the most promising drugs. Our results suggest that both these drugs utilize different mechanisms at the entry and post-entry stages and could be considered potential inhibitors of SARS-CoV-2 replication.
Language	English
Publishing date	2021-01-25
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2587354-4
ISSN	1664-302X
ISSN	1664-302X
DOI	10.3389/fmicb.2020.592908
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Article: Targeting thioredoxin glutathione reductase as a potential antischistosomal drug target

Eweas, Ahmad F / Gamal Allam

Molecular and biochemical parasitology. 2018,

2018

Abstract	Schistosomiasis represents a world health major problem affecting more than 206 million people worldwide. Up to date, praziquantel (PZQ) is the sole chemotherapeutic agent used in clinics for the treatment of schistosomiasis. The resistance to PZQ chemotherapy that has been emerged against some schistosome phenotypes represents the most serious PZQ-related problem so far. Therefore, it is clear that there is a substantial need to develop novel and effective antischistosomal agents in order to ensure the effective drug control of schistosomiasis in the future. It is well-documented that the thiol redox homeostasis of schistosomes is entirely based on a single enzyme named thioredoxin-glutathione reductase (TGR). Thus, TGR is an essential protein for the survival of schistosomes which means that TGR is a valid and promising target for the recent antischistosomal drug-discovery approaches. This review aimed to shed light on potential lead compounds that may inhibit TGR activity and consequently could be tested as a potential antischistsomal drugs. In the current review we discussed multiple drug discovery approaches for new compounds targeting TGR and its implementation.
Keywords	Schistosoma ; antiplatyhelmintic agents ; drug therapy ; drugs ; glutathione-disulfide reductase ; homeostasis ; phenotype ; praziquantel ; schistosomiasis ; thiols ; thioredoxins
Language	English
Size	p. .
Publishing place	Elsevier B.V.
Document type	Article
Note	Pre-press version
ZDB-ID	756166-0
ISSN	1872-9428 ; 0166-6851
ISSN (online)	1872-9428
ISSN	0166-6851
DOI	10.1016/j.molbiopara.2018.09.004
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Article ; Online: Virtual Screening of Repurposed Drugs as Potential Spike Protein Inhibitors of Different SARS-CoV-2 Variants: Molecular Docking Study.

Eweas, Ahmad F / Osman, Hosam-Eldin H / Naguib, Ibrahim A / Abourehab, Mohammed A S / Abdel-Moneim, Ahmed S

Current issues in molecular biology

2022 Volume 44, Issue 7, Page(s) 3018–3029

Abstract: Like most of the RNA viruses, SARS-CoV-2 continuously mutates. Although many mutations have an insignificant impact on the virus properties, mutations in the surface protein, especially those in the receptor-binding domain, may lead to immune or vaccine ... ...

Abstract	Like most of the RNA viruses, SARS-CoV-2 continuously mutates. Although many mutations have an insignificant impact on the virus properties, mutations in the surface protein, especially those in the receptor-binding domain, may lead to immune or vaccine escape variants, or altered binding activities to both the cell receptor and the drugs targeting such a protein. The current study intended to assess the ability of different variants of interest (VOIs) and variants of concern (VOCs) of SARS-CoV-2 for their affinities of binding to different repurposed drugs. Seven FDA approved drugs, namely, camostat, nafamostat mesylate, fenofibrate, umifenovir, nelfinavir, cefoperazone and ceftazidime, were selected based on their reported in vitro and clinical activities against SARA-CoV-2. The S1 protein subunit from eleven different variants, including the latest highly contiguous omicron variant, were used as targets for the docking study. The docking results revealed that all tested drugs possess moderate to high binding energies to the receptor-binding domain (RBD) of the S1 protein for all different variants. Cefoperazone was found to possess the highest binding energy to the RBD of the S1 protein of all the eleven variants. Ceftazidime was the second-best drug in terms of binding affinity towards the S1 RBD of the investigated variants. On the other hand, fenofibrate showed the least binding affinity towards the RBD of the S1 protein of all eleven variants. The binding affinities of anti-spike drugs varied among different variants. Most of the interacting amino acid residues of the receptor fall within the RBD (438-506).
Language	English
Publishing date	2022-07-04
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2000024-8
ISSN	1467-3045 ; 1467-3037
ISSN (online)	1467-3045
ISSN	1467-3037
DOI	10.3390/cimb44070208
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Article ; Online: Virtual Screening of Repurposed Drugs as Potential Spike Protein Inhibitors of Different SARS-CoV-2 Variants

Ahmad F. Eweas / Hosam-Eldin H. Osman / Ibrahim A. Naguib / Mohammed A. S. Abourehab / Ahmed S. Abdel-Moneim

Current Issues in Molecular Biology, Vol 44, Iss 7, Pp 3018-

Molecular Docking Study

2022 Volume 3029

Abstract	Like most of the RNA viruses, SARS-CoV-2 continuously mutates. Although many mutations have an insignificant impact on the virus properties, mutations in the surface protein, especially those in the receptor-binding domain, may lead to immune or vaccine escape variants, or altered binding activities to both the cell receptor and the drugs targeting such a protein. The current study intended to assess the ability of different variants of interest (VOIs) and variants of concern (VOCs) of SARS-CoV-2 for their affinities of binding to different repurposed drugs. Seven FDA approved drugs, namely, camostat, nafamostat mesylate, fenofibrate, umifenovir, nelfinavir, cefoperazone and ceftazidime, were selected based on their reported in vitro and clinical activities against SARA-CoV-2. The S1 protein subunit from eleven different variants, including the latest highly contiguous omicron variant, were used as targets for the docking study. The docking results revealed that all tested drugs possess moderate to high binding energies to the receptor-binding domain (RBD) of the S1 protein for all different variants. Cefoperazone was found to possess the highest binding energy to the RBD of the S1 protein of all the eleven variants. Ceftazidime was the second-best drug in terms of binding affinity towards the S1 RBD of the investigated variants. On the other hand, fenofibrate showed the least binding affinity towards the RBD of the S1 protein of all eleven variants. The binding affinities of anti-spike drugs varied among different variants. Most of the interacting amino acid residues of the receptor fall within the RBD (438–506).
Keywords	SARS-CoV-2 ; VOC ; VOI ; COVID-19 ; variant ; omicron ; Biology (General) ; QH301-705.5
Subject code	500
Language	English
Publishing date	2022-07-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: In-silico structural analysis of the influenza A subtype H7N9 neuraminidase and molecular docking with different neuraminidase inhibitors.

Eweas, Ahmad F / Abdel-Moneim, Ahmed S

Virusdisease

2015 Volume 26, Issue 1-2, Page(s) 27–32

Abstract: Human infection with H7 influenza subtypes usually resulted in mild disease with a rare mortalities, however, human infection with the avian low pathogenic H7N9 influenza virus resulted in about 38.6 % human fatality. Due to the new cross-species barrier ...

Abstract	Human infection with H7 influenza subtypes usually resulted in mild disease with a rare mortalities, however, human infection with the avian low pathogenic H7N9 influenza virus resulted in about 38.6 % human fatality. Due to the new cross-species barrier of this virus subtype, there is an urgent need to better understand the susceptibility to commercially available antivirals and their relation to the structural changes of the viral neuraminidase. Neuraminidases derived from 2013 H7N9, H5N1 and H1N1 were subjected to a structural analysis of their catalytic and framework binding sites. The modeling structure of selected neuraminidases from H7N9 and influenza A subtypes were solved and the docking studies with oseltamivir, zanamivir, laninamivir and peramivir were conducted. The active site residues that are responsible for both binding and cleavage of the terminally linked sialic acid receptors were found conserved. Docking studies with oseltamivir, zanamivir, laninamivir and peramivir revealed that the laninamivir and peramivir showed superior energy binding activities in comparison to the commonly used oseltamivir and zanamivir. The results presented in the current study provide data that are useful for the future treatment of different influenza A subtypes including the recently emerged H7N9.
Language	English
Publishing date	2015-02-05
Publishing country	India
Document type	Journal Article
ZDB-ID	2846993-8
ISSN	2347-3517 ; 2347-3584
ISSN (online)	2347-3517
ISSN	2347-3584
DOI	10.1007/s13337-014-0245-5
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Article: In-silico structural analysis of the influenza A subtype H7N9 neuraminidase and molecular docking with different neuraminidase inhibitors

Eweas, Ahmad F / Ahmed S. Abdel-Moneim

VirusDisease. 2015 June, v. 26, no. 1-2

2015

Abstract	Human infection with H7 influenza subtypes usually resulted in mild disease with a rare mortalities, however, human infection with the avian low pathogenic H7N9 influenza virus resulted in about 38.6 % human fatality. Due to the new cross-species barrier of this virus subtype, there is an urgent need to better understand the susceptibility to commercially available antivirals and their relation to the structural changes of the viral neuraminidase. Neuraminidases derived from 2013 H7N9, H5N1 and H1N1 were subjected to a structural analysis of their catalytic and framework binding sites. The modeling structure of selected neuraminidases from H7N9 and influenza A subtypes were solved and the docking studies with oseltamivir, zanamivir, laninamivir and peramivir were conducted. The active site residues that are responsible for both binding and cleavage of the terminally linked sialic acid receptors were found conserved. Docking studies with oseltamivir, zanamivir, laninamivir and peramivir revealed that the laninamivir and peramivir showed superior energy binding activities in comparison to the commonly used oseltamivir and zanamivir. The results presented in the current study provide data that are useful for the future treatment of different influenza A subtypes including the recently emerged H7N9.
Keywords	active sites ; binding sites ; birds ; computer simulation ; death ; energy ; enzyme inhibition ; enzyme inhibitors ; human diseases ; humans ; Influenza A virus ; molecular models ; mortality ; oseltamivir ; peramivir ; receptors ; sialic acid ; sialidase
Language	English
Dates of publication	2015-06
Size	p. 27-32.
Publishing place	Springer India
Document type	Article
ZDB-ID	2846993-8
ISSN	2347-3517 ; 2347-3584
ISSN (online)	2347-3517
ISSN	2347-3584
DOI	10.1007/s13337-014-0245-5
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Article ; Online: In vivo schistosomicidal activity of three novels 8-hydroxyquinoline derivatives against adult and immature worms of Schistosoma mansoni.

Allam, Gamal / Eweas, Ahmad F / Abuelsaad, Abdelaziz S A

Parasitology research

2013 Volume 112, Issue 9, Page(s) 3137–3149

Abstract: Schistosomiasis control is widely dependent on a single drug, praziquantel (PZQ). The potential for development of resistance to PZQ has justified the search for new alternative chemotherapies. In a previous study, we have been reported that three of 8- ... ...

Abstract	Schistosomiasis control is widely dependent on a single drug, praziquantel (PZQ). The potential for development of resistance to PZQ has justified the search for new alternative chemotherapies. In a previous study, we have been reported that three of 8-hydroxyquinoline derivatives namely: 3-((8-hydroxyquinolin-5-yl) sulfonyl) pentane-2,4-dione (HQSP), 5-((2,4-diphenyl-3H-benzo[b][1,4]diazepin-3-yl) sulfonyl) quinolin-8-ol (HQBD), and 5-((2,4-diphenyl-3H-pyrido[3,4-b][1,4] diazepin-3-yl) sulfonyl) quinolin-8-ol (HQPD) possess a potent anti-schistosomal activity in vitro. The aim of the present study was to evaluate the in vivo schistosomicidal effect of these three compounds on adult and immature worms of Schistosoma mansoni and their induced pathology. Treatment of S. mansoni-infected mice with 1000, 250, 150, and 200 mg/kg body weight of PZQ, HQSP, HQBD, and HQPD, respectively, reduced adult and immature worm burden by 94.63 and 31.32%, 73.63 and 5.45%, 76.5 and 28.11%, and 81.25 and 56.84%, respectively, compared to infected untreated mice. Moreover, numbers of egg per gram liver and intestine were decreased by 84 and 95.51%, 47.84 and 46.28 %, 53.18 and 59.37 %, and 54.22 and 67.26 as a result of PZQ, HQSP, HQBD, and HQPD treatment, respectively. Hepatic granuloma volume was also reduced by 40.10, 42.96, 35.72, and 72.09% due to PZQ, HQSP, HQBD, and HQPD treatment, respectively. In addition, hepatic histopathological alterations and collagen fiber deposition that accompanied with S. mansoni infection were largely retrieved with different treatments, especially HQPD treatment. Furthermore, humoral immune response, especially IgG response against S. mansoni antigens, was augmented with different treatments. This study concluded that among the three tested 8-hydroxyquinoline derivatives, HQPD is the most effective compound against adult and pre-mature worms of S. mansoni and can be used for the development of a new schistosomicidal drug.
MeSH term(s)	Animals ; Antibodies, Helminth/biosynthesis ; Antigens, Helminth/immunology ; Granuloma ; Humans ; Liver/parasitology ; Liver/pathology ; Male ; Mice ; Oxyquinoline/analogs & derivatives ; Oxyquinoline/chemistry ; Oxyquinoline/isolation & purification ; Oxyquinoline/pharmacology ; Parasite Egg Count ; Praziquantel/pharmacology ; Schistosoma mansoni/drug effects ; Schistosoma mansoni/immunology ; Schistosomiasis mansoni/drug therapy ; Schistosomiasis mansoni/immunology ; Schistosomiasis mansoni/parasitology ; Schistosomiasis mansoni/pathology ; Schistosomicides/isolation & purification ; Schistosomicides/pharmacology
Chemical Substances	Antibodies, Helminth ; Antigens, Helminth ; Schistosomicides ; Oxyquinoline (5UTX5635HP) ; Praziquantel (6490C9U457)
Language	English
Publishing date	2013-06-22
Publishing country	Germany
Document type	Journal Article
ZDB-ID	284966-5
ISSN	1432-1955 ; 0932-0113 ; 0044-3255
ISSN (online)	1432-1955
ISSN	0932-0113 ; 0044-3255
DOI	10.1007/s00436-013-3490-4
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Article ; Online: Design, Synthesis, and Molecular Docking of Novel Pyrrolooxazepinediol Derivatives with Anti-Influenza Neuraminidase Activity.

El-Nezhawy, Ahmed O H / Eweas, Ahmad F / Maghrabi, Ibrahim A / Edalo, Ahmed S / Abdelwahab, Sayed F

Archiv der Pharmazie

2015

Abstract: A series of novel pyrrolo[2,1-b][1,3]oxazepine-8,9-diol derivatives 12-15 were synthesized starting from l-tartaric acid, which was transformed into anhydride which then reacted with allylamine in xylene to afford the imide 2. The target molecules 12-15 ... ...

Abstract	A series of novel pyrrolo[2,1-b][1,3]oxazepine-8,9-diol derivatives 12-15 were synthesized starting from l-tartaric acid, which was transformed into anhydride which then reacted with allylamine in xylene to afford the imide 2. The target molecules 12-15 were achieved via ring-closing metathesis with the Grubbs catalyst, followed by reduction of the carbonyl group and deprotection of hydroxyl groups. Finally, catalytic hydrogenation of the double bond afforded the title compounds 12-15. Molecular docking study of the title compounds 12-15 was carried out against neuraminidase as the target enzyme, in an attempt to understand the mechanism of action of the tested compounds as potential neuraminidase inhibitors. Molecular docking of the target compounds showed that all tested compounds bind to the active site of neuraminidase, with moderate to high binding energy. Compounds 12-15 were examined for their antiviral activity against H5N1 virus (A/chicken/Egypt/1/2008). Oseltamivir phosphate was used as a control for antiviral activity. The results show that compound 12 (EC
Language	English
Publishing date	2015-09-17
Publishing country	Germany
Document type	Journal Article
ZDB-ID	6381-2
ISSN	1521-4184 ; 0365-6233 ; 1437-1014
ISSN (online)	1521-4184
ISSN	0365-6233 ; 1437-1014
DOI	10.1002/ardp.201500209
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Article: SYNTHESIS, BIOLOGICAL EVALUATION AND MOLECULAR DOCKING STUDIES OF AROMATIC SULFONAMIDE DERIVATIVES AS ANTI-INFLAMMATORY AND ANALGESIC AGENTS.

Abbas, Hebat-Allah S / Abdel-Karim, Somaia S / Ahmed, Entesar M / Eweas, Ahmad F / El-Awdan, Sally A

Acta poloniae pharmaceutica

2016 Volume 73, Issue 5, Page(s) 1163–1180

Abstract: In this study, [4-(N-substituted sulfamoyl)phenyl]carbonohydrazonoy dicyanides 3a-c were synthesized and condensed with various hydrazine hydrate derivatives to produce the corresponding 3,5-diaminopyrazole derivatives 4-9, respectively. Furthermore, ... ...

Abstract	In this study, [4-(N-substituted sulfamoyl)phenyl]carbonohydrazonoy dicyanides 3a-c were synthesized and condensed with various hydrazine hydrate derivatives to produce the corresponding 3,5-diaminopyrazole derivatives 4-9, respectively. Furthermore, condensation of 3b with ax-naphthol, urea and thiourea yielded the pyrimidine derivatives 10 and 11a,b, respectively. Also, condensation of 3b with hydroxylamine hydrochloride produced the isoxazole derivative 12. Treatment of 3b with different secondary amines afforded the piperidine and piperazine derivatives 13a-c, respectively, while its condensation with diamines yielded the corresponding diazepine, benzodiazepine and benzooxazepine derivatives 14-16. Reaction of 3b with malononitrile or diazonium salt 2b with MND followed by treatment with malononitrile afforded the pyrido-pyridazine derivative 18. Anti-inflammatory and analgesic evaluation of some of the synthesized compounds as representative examples exhibited equipotent activity to that of the reference drug celecoxib. The ulcerogenic potential of the tested derivatives showed a complete safety profile on G.I.T. system. Molecular docking studies showed that the tested compounds induced good fitting and forming different hydrogen bonds with the amino acid residues at the active sites of COX-2 enzyme.
MeSH term(s)	Analgesics/chemical synthesis ; Analgesics/chemistry ; Analgesics/pharmacology ; Animals ; Anti-Inflammatory Agents/chemical synthesis ; Anti-Inflammatory Agents/chemistry ; Anti-Inflammatory Agents/pharmacology ; Male ; Molecular Docking Simulation ; Rats ; Rats, Wistar ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry ; Sulfonamides/pharmacology
Chemical Substances	Analgesics ; Anti-Inflammatory Agents ; Sulfonamides
Language	English
Publishing date	2016-09
Publishing country	Poland
Document type	Journal Article
ZDB-ID	40045-2
ISSN	0001-6837
ISSN	0001-6837
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