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Article ; Online: Erratum to "Neuroprotective repositioning and anti-tau effect of carvedilol on rotenone induced neurotoxicity in rats: Insights from an insilico & in vivo anti-Parkinson's disease study" [Eur. J. Pharmacol. 932 (2022) 175204].

Kamal, Rana E / Menze, Esther / Albohy, Amgad / Ahmed, Hebatalla I / Azab, Samar S

2023 Volume 945, Page(s) 175534

Language	English
Publishing date	2023-03-02
Publishing country	Netherlands
Document type	Published Erratum
ZDB-ID	80121-5
ISSN	1879-0712 ; 0014-2999
ISSN (online)	1879-0712
ISSN	0014-2999
DOI	10.1016/j.ejphar.2023.175534
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Article ; Online: Isatin-pyrimidine hybrid derivatives as enoyl acyl carrier protein reductase (InhA) inhibitors against Mycobacterium tuberculosis.

Khalifa, Abdalrahman / Khalil, Amira / Abdel-Aziz, Marwa M / Albohy, Amgad / Mohamady, Samy

Bioorganic chemistry

2023 Volume 138, Page(s) 106591

Abstract: Tuberculosis is a worldwide problem that impose a burden on the economy due to continuous development of resistant strains. The development of new antitubercular drugs is a need and can be achieved through inhibition of druggable targets. Mycobacterium ... ...

Abstract	Tuberculosis is a worldwide problem that impose a burden on the economy due to continuous development of resistant strains. The development of new antitubercular drugs is a need and can be achieved through inhibition of druggable targets. Mycobacterium tuberculosis enoyl acyl carrier protein (ACP) reductase (InhA) is an important enzyme for Mycobacterium tuberculosis survival. In this study, we report the synthesis of isatin derivatives that could treat TB through inhibition of this enzyme. Compound 4l showed IC
MeSH term(s)	Mycobacterium tuberculosis ; Acyl Carrier Protein/pharmacology ; Isatin/pharmacology ; Molecular Docking Simulation ; Oxidoreductases/metabolism ; Antitubercular Agents/chemistry ; Pyrimidines/pharmacology ; Bacterial Proteins/metabolism ; Microbial Sensitivity Tests
Chemical Substances	Acyl Carrier Protein ; Isatin (82X95S7M06) ; Oxidoreductases (EC 1.-) ; Antitubercular Agents ; Pyrimidines ; Bacterial Proteins
Language	English
Publishing date	2023-05-06
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	120080-x
ISSN	1090-2120 ; 0045-2068
ISSN (online)	1090-2120
ISSN	0045-2068
DOI	10.1016/j.bioorg.2023.106591
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Article ; Online: Remdesivir analog as SARS-CoV-2 polymerase inhibitor: virtual screening of a database generated by scaffold replacement.

Said, Mohamed A / Albohy, Amgad / Abdelrahman, Mohamed A / Ibarhim, Hany S

RSC advances

2022 Volume 12, Issue 35, Page(s) 22448–22457

Abstract: By the end of 2019, a novel strain of the corona viral family named SARS-CoV-2 emerged in Wuhan, China and started to spread worldwide causing one of the most dangerous lethal pandemics. Researchers utilized various reported inhibitors and drug databases ...

Abstract	By the end of 2019, a novel strain of the corona viral family named SARS-CoV-2 emerged in Wuhan, China and started to spread worldwide causing one of the most dangerous lethal pandemics. Researchers utilized various reported inhibitors and drug databases for virtual screening analysis against this novel strain. Later on, they succeeded to fish and repurpose remdesivir, an antiviral nucleotide analogue that inhibits RNA polymerase of the Ebola virus, as a promising candidate against SARS-CoV-2. In this study, we used the interactions of the co-crystallized metabolite of remdesivir with SARS-CoV-2 RdRp isozyme (PDB 7BV2) to design an analog with potential extra activity. This design was based on a scaffold replacement of a pyrrolotriazine moiety. This design was guided by a generated structure-based pharmacophore. The database generated from scaffold replacement was subjected to molecular docking and molecular dynamics simulations within the active site of SARS-CoV-2 RdRp (PDB 7BV2) to suggest HA-130383 and HA-130384 as potential lead compounds.
Language	English
Publishing date	2022-08-11
Publishing country	England
Document type	Journal Article
ISSN	2046-2069
ISSN (online)	2046-2069
DOI	10.1039/d2ra00486k
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Article ; Online: Importance of glutamine 189 flexibility in SARS-CoV-2 main protease: Lesson learned from in silico virtual screening of ChEMBL database and molecular dynamics.

Said, Mohamed A / Albohy, Amgad / Abdelrahman, Mohamed A / Ibrahim, Hany S

European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences

2021 Volume 160, Page(s) 105744

Abstract: The current global pandemic outbreak of COVID-19, caused by the SARS-CoV-2, strikes an invincible damage to both daily life and the global economy. WHO guidelines for COVID-19 clinical management includes infection control and prevention, social ... ...

Abstract	The current global pandemic outbreak of COVID-19, caused by the SARS-CoV-2, strikes an invincible damage to both daily life and the global economy. WHO guidelines for COVID-19 clinical management includes infection control and prevention, social distancing and supportive care using supplemental oxygen and mechanical ventilator support. Currently, evolving researches and clinical reports regarding infected patients with SARS-CoV-2 suggest a potential list of repurposed drugs that may produce appropriate pharmacological therapeutic efficacies in treating COVID-19 infected patients. In this study, we performed virtual screening and evaluated the obtained results of US-FDA approved small molecular database library (302 drug molecule) against two important different protein targets in COVID-19. Best compounds in molecular docking were used as a training set for generation of two different pharmacophores. The obtained pharmacophores were employed for virtual screening of ChEMBL database. The filtered compounds were clustered using Finger print model to obtain two compounds that will be subjected to molecular docking simulations against the two targets. Compounds complexes with SARS-CoV-2 main protease and S-protein were studied using molecular dynamics (MD) simulation. MD simulation studies suggest the potential inhibitory activity of ChEMBL398869 against SARS-CoV-2 main protease and restress the importance of Gln189 flexibility in inhibitors recognition through increasing S2 subsite plasticity.
MeSH term(s)	Amino Acid Substitution ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/virology ; Databases, Protein ; Humans ; Models, Chemical ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Conformation ; SARS-CoV-2/enzymology ; SARS-CoV-2/genetics ; Structure-Activity Relationship ; Viral Protease Inhibitors ; Viral Proteases/chemistry ; Viral Proteases/genetics ; Viral Proteases/metabolism
Chemical Substances	Antiviral Agents ; Viral Protease Inhibitors ; Viral Proteases (EC 3.4.-)
Language	English
Publishing date	2021-02-01
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1154366-8
ISSN	1879-0720 ; 0928-0987
ISSN (online)	1879-0720
ISSN	0928-0987
DOI	10.1016/j.ejps.2021.105744
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Article ; Online: Neuroprotective repositioning and anti-tau effect of carvedilol on rotenone induced neurotoxicity in rats: Insights from an insilico& in vivo anti-Parkinson's disease study.

Kamal, Rana E / Menze, Esther / Albohy, Amgad / Ahmed, Hebatalla I / Azab, Samar S

European journal of pharmacology

2022 Volume 932, Page(s) 175204

Abstract: Current treatments for Parkinson's Disease (PD) only provide symptomatic relief; however, they don't delay the disease progression, hence new treatment options should be considered. Carvedilol is a nonselective β & α1 blocker with additional effects as ... ...

Abstract	Current treatments for Parkinson's Disease (PD) only provide symptomatic relief; however, they don't delay the disease progression, hence new treatment options should be considered. Carvedilol is a nonselective β & α1 blocker with additional effects as an antioxidant, anti-inflammatory and neuro protective properties. In this research, an insilico study was conducted to primarily evaluate carvedilol as an anti-parkinsonian and anti-tau protein target. PASS prediction was performed followed by a docking study of carvedilol. Carvedilol yielded promising results and forward guided this study onto its in vivo evaluation. The in vivo study aimed to assess the neuro-protective effects of carvedilol in rotenone-induced rat model of PD and investigate the potential underlying mechanisms. The effects of carvedilol (2.5, 5, and 10 mg/kg) on the measured parameters of open field, catalepsy, Y-maze tests as well as brain histology, and tyrosine hydroxylase (TH) were evaluated. The effective doses (5 and 10 mg/kg) were further tested for their potential anti-tau protein effects. Carvedilol (5 and 10 mg/kg) prevented rotenone-induced motor deficits, spatial memory dysfunction, and histological damage. Additionally, carvedilol significantly inhibited rotenone-induced decrease in TH expression in the striata of the rats. These effects were associated with reduction of rotenone-induced neuro-inflammation, microglial activation and release of glial fibrillary acidic protein (GFAP), along with reduction in N-methyl-D-aspartate receptors activation, alpha-synculein and phospho-Tau (P-Tau) protein expression. Carvedilol also reduced tau protein hyper-phosphosrylation by Glycogen synthase 3β (GSK 3β) inhibition and Phosphoinositide 3-kinase (PI3K) stimulation. Collectively, these results suggest that carvedilol might be a possible candidate for management of PD.
MeSH term(s)	Animals ; Anti-Inflammatory Agents/pharmacology ; Antioxidants/pharmacology ; Carvedilol/pharmacology ; Carvedilol/therapeutic use ; Glial Fibrillary Acidic Protein/metabolism ; Glycogen Synthase/metabolism ; Glycogen Synthase Kinase 3 beta/metabolism ; Neuroprotective Agents/pharmacology ; Neuroprotective Agents/therapeutic use ; Neurotoxicity Syndromes ; Parkinson Disease/pathology ; Phosphatidylinositol 3-Kinase/metabolism ; Phosphatidylinositol 3-Kinases/metabolism ; Rats ; Receptors, N-Methyl-D-Aspartate ; Rotenone/toxicity ; Tyrosine 3-Monooxygenase/metabolism
Chemical Substances	Anti-Inflammatory Agents ; Antioxidants ; Glial Fibrillary Acidic Protein ; Neuroprotective Agents ; Receptors, N-Methyl-D-Aspartate ; Rotenone (03L9OT429T) ; Carvedilol (0K47UL67F2) ; Tyrosine 3-Monooxygenase (EC 1.14.16.2) ; Glycogen Synthase (EC 2.4.1.11) ; Phosphatidylinositol 3-Kinase (EC 2.7.1.137) ; Glycogen Synthase Kinase 3 beta (EC 2.7.11.1)
Language	English
Publishing date	2022-08-12
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	80121-5
ISSN	1879-0712 ; 0014-2999
ISSN (online)	1879-0712
ISSN	0014-2999
DOI	10.1016/j.ejphar.2022.175204
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Article: Anti-Inflammatory, Antiallergic and COVID-19 Main Protease (M

Uras, Ibrahim S / Korinek, Michal / Albohy, Amgad / Abdulrazik, Basma S / Lin, Wenhan / Ebada, Sherif S / Konuklugil, Belma

ChemistrySelect

2022 Volume 7, Issue 12, Page(s) e202200130

Abstract: Amid the current COVID-19 pandemic, the emergence of several variants in a relatively high mutation rate (twice per month) strengthened the importance of finding out a chemical entity that can be potential for developing an effective medicine. In this ... ...

Abstract	Amid the current COVID-19 pandemic, the emergence of several variants in a relatively high mutation rate (twice per month) strengthened the importance of finding out a chemical entity that can be potential for developing an effective medicine. In this study, we explored ethyl acetate (EtOAc) extract of a marine-derived fungus
Language	English
Publishing date	2022-03-28
Publishing country	Germany
Document type	Journal Article
ISSN	2365-6549
ISSN	2365-6549
DOI	10.1002/slct.202200130
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Article ; Online: New Acaciin-Loaded Self-Assembled Nanofibers as M

Mohamad, Soad A / Zahran, Eman Maher / Abdel Fadeel, Maha Raafat / Albohy, Amgad / Safwat, Mohamed A

International journal of nanomedicine

2021 Volume 16, Page(s) 1789–1804

Abstract: Background: SARS-COVID-2 has recently been one of the most life-threatening problems which urgently needs new therapeutic antiviral agents, especially those of herbal origin.: Purpose: The study aimed to load acaciin (ACA) into the new self-assembled ...

Abstract	Background: SARS-COVID-2 has recently been one of the most life-threatening problems which urgently needs new therapeutic antiviral agents, especially those of herbal origin. Purpose: The study aimed to load acaciin (ACA) into the new self-assembled nanofibers (NFs) followed by investigating their possible antiviral effect against bovine coronavirus (BCV) as a surrogate model for SARS-COV-2. Methods: ACA was identified using Results: Core/shell NFs, ranging between 80-330 nm with tiny thorn-like branches, were formed which attained an enhanced encapsulation efficiency (97.5 ± 0.53%, P<0.05) and a dual controlled release (a burst release of 65% at 1 h and a sustained release up to >24 h). The antiviral investigation of the formed NFs revealed a significant inhibition of 98.88 ± 0.16% (P<0.05) with IC Conclusion: The results introduced a new, time/cost-saving strategy for the synthesis of biodegradable NFs without the need for electric current or hazardous cross-linking agents. Moreover, it provided an innovative avenue for the discovery of drugs of herbal origin for the fight against SARS-CoV-2 infection.
MeSH term(s)	Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/virology ; Cell Line ; Coronavirus, Bovine/drug effects ; Glycosides/chemistry ; Glycosides/isolation & purification ; Glycosides/pharmacology ; Glycosides/therapeutic use ; Humans ; Ligands ; Models, Biological ; Molecular Docking Simulation ; Nanofibers/chemistry ; Nanofibers/ultrastructure ; SARS-CoV-2/drug effects ; Solvents ; Ultraviolet Rays ; COVID-19 Drug Treatment
Chemical Substances	Antiviral Agents ; Glycosides ; Ligands ; Solvents ; linarin (HBH2I685IU)
Language	English
Publishing date	2021-03-02
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2364941-0
ISSN	1178-2013 ; 1176-9114
ISSN (online)	1178-2013
ISSN	1176-9114
DOI	10.2147/IJN.S298900
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Article: Remdesivir analog as SARS-CoV-2 polymerase inhibitor: virtual screening of a database generated by scaffold replacement

Said, Mohamed A. / Albohy, Amgad / Abdelrahman, Mohamed A. / Ibarhim, Hany S.

RSC advances. 2022 Aug. 11, v. 12, no. 35

2022

Abstract	By the end of 2019, a novel strain of the corona viral family named SARS-CoV-2 emerged in Wuhan, China and started to spread worldwide causing one of the most dangerous lethal pandemics. Researchers utilized various reported inhibitors and drug databases for virtual screening analysis against this novel strain. Later on, they succeeded to fish and repurpose remdesivir, an antiviral nucleotide analogue that inhibits RNA polymerase of the Ebola virus, as a promising candidate against SARS-CoV-2. In this study, we used the interactions of the co-crystallized metabolite of remdesivir with SARS-CoV-2 RdRp isozyme (PDB 7BV2) to design an analog with potential extra activity. This design was based on a scaffold replacement of a pyrrolotriazine moiety. This design was guided by a generated structure-based pharmacophore. The database generated from scaffold replacement was subjected to molecular docking and molecular dynamics simulations within the active site of SARS-CoV-2 RdRp (PDB 7BV2) to suggest HA-130383 and HA-130384 as potential lead compounds.
Keywords	DNA-directed RNA polymerase ; Ebolavirus ; Severe acute respiratory syndrome coronavirus 2 ; active sites ; databases ; drugs ; isozymes ; metabolites ; moieties ; molecular dynamics ; pharmacology ; China
Language	English
Dates of publication	2022-0811
Size	p. 22448-22457.
Publishing place	The Royal Society of Chemistry
Document type	Article
ISSN	2046-2069
DOI	10.1039/d2ra00486k
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Tackling Microbial Resistance with Isatin-Decorated Thiazole Derivatives: Design, Synthesis, and in vitro Evaluation of Antimicrobial and Antibiofilm Activity.

Kassab, Refaie M / Al-Hussain, Sami A / Elleboudy, Nooran S / Albohy, Amgad / Zaki, Magdi E A / Abouzid, Khaled A M / Muhammad, Zeinab A

Drug design, development and therapy

2022 Volume 16, Page(s) 2817–2832

Abstract: Introduction: Antibiotic resistance is a global threat that has been increasing recently, especially with antibiotic overuse and misuse. The search for new antibiotics is becoming more and more indispensable.: Methods: Design and synthesis of isatin ... ...

Abstract	Introduction: Antibiotic resistance is a global threat that has been increasing recently, especially with antibiotic overuse and misuse. The search for new antibiotics is becoming more and more indispensable. Methods: Design and synthesis of isatin derivatives as surrogates of SB-239629, a bacterial tyrosine-tRNA synthetases (TyrRS) inhibitor. The newly synthesized compounds were screened for their antimicrobial and antibiofilm activities. Docking studies were used to investigate potential binding modes of these compounds with TyrRS. Results and discussion: Newly synthesized isatin-decorated thiazole derivatives (7b, 7d, and 14b) have shown potent antimicrobial activities against Conclusion: The novel isatin-decorated thiazole derivatives show strong antimicrobial and antifungal activities with potential action on TyrRS.
MeSH term(s)	Anti-Bacterial Agents/chemistry ; Anti-Infective Agents/pharmacology ; Antifungal Agents/pharmacology ; Biofilms ; Escherichia coli/metabolism ; Isatin/chemistry ; Isatin/pharmacology ; Methicillin-Resistant Staphylococcus aureus ; Microbial Sensitivity Tests ; Molecular Docking Simulation ; Staphylococcus aureus ; Thiazoles/chemistry
Chemical Substances	Anti-Bacterial Agents ; Anti-Infective Agents ; Antifungal Agents ; Thiazoles ; Isatin (82X95S7M06)
Language	English
Publishing date	2022-08-25
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2451346-5
ISSN	1177-8881 ; 1177-8881
ISSN (online)	1177-8881
ISSN	1177-8881
DOI	10.2147/DDDT.S365909
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Article ; Online: Evaluation of antiviral activity of

Adel, Amr / Elnaggar, Mohamed S / Albohy, Amgad / Elrashedy, Ahmed A / Mostafa, Ahmed / Kutkat, Omnia / Abdelmohsen, Usama Ramadan / Al-Sayed, Eman / Rabeh, Mohamed A

RSC advances

2022 Volume 12, Issue 51, Page(s) 32844–32852

Abstract: The COVID-19 pandemic caused a huge health crisis all over the globe. SARS-CoV-2 is the virus responsible for the disease and it is highly contagious leaving millions of confirmed infected cases and a dangerous death toll. ...

Abstract	The COVID-19 pandemic caused a huge health crisis all over the globe. SARS-CoV-2 is the virus responsible for the disease and it is highly contagious leaving millions of confirmed infected cases and a dangerous death toll.
Language	English
Publishing date	2022-11-16
Publishing country	England
Document type	Journal Article
ISSN	2046-2069
ISSN (online)	2046-2069
DOI	10.1039/d2ra04600h
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