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Article: Synthesis and biological evaluation of pyridylpiperazine hybrid derivatives as urease inhibitors.

Akash, Muhammad / Zaib, Sumera / Ahmad, Matloob / Sultan, Sadia / Al-Hussain, Sami A

2024 Volume 12, Page(s) 1371377

Abstract: Urease, a nickel-dependent enzyme found in various life forms, catalyzes urea breakdown, concluding nitrogen metabolism by generating ammonia and carbamate. This process causes a rise in pH, supports the survival of pathogens, and can lead to infections ... ...

Abstract	Urease, a nickel-dependent enzyme found in various life forms, catalyzes urea breakdown, concluding nitrogen metabolism by generating ammonia and carbamate. This process causes a rise in pH, supports the survival of pathogens, and can lead to infections such as gastric disorders like ulcers and cancer in humans.
Language	English
Publishing date	2024-03-13
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2711776-5
ISSN	2296-2646
ISSN	2296-2646
DOI	10.3389/fchem.2024.1371377
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Article: Halloysite nanotubes-enhanced epoxy acrylate latex emulsion as a novel anticorrosive protective coating for metal surface in 3.5% NaCl solution.

Asif, Muhammad / Ahmad, Matloob / Saif, Muhammad Jawwad / Anjum, Muhammad Naveed / Zaki, Magdi E A

Frontiers in chemistry

2024 Volume 12, Page(s) 1325354

Abstract: Corrosion is a major problem that can lead to the degradation of metal structures. In this study, we developed a novel corrosion-protective coating for metal substrates based on a modified epoxy acrylate formulation reinforced with halloysite nanotubes ( ... ...

Abstract	Corrosion is a major problem that can lead to the degradation of metal structures. In this study, we developed a novel corrosion-protective coating for metal substrates based on a modified epoxy acrylate formulation reinforced with halloysite nanotubes (HNTs). Epoxy acrylate oligomers were first synthesized through the acrylation of epoxy using acrylic acid, followed by copolymerization with butyl methacrylate/vinyl acetate monomers to produce grafted epoxy acrylates (GEA). HNTs were then incorporated into the polymeric dispersion at weight loadings of 1%, 1.5%, and 2%. The corrosion resistance and waterproofing properties of the coatings were evaluated. The results showed that steel samples coated with HNTs-modified GEA showed no signs of rusting even after 16 days of immersion in a corrosive solution, whereas those coated with GEA alone showed rusting after only 9 days. These results demonstrate the effectiveness of HNTs-modified GEA coatings in protecting steel surfaces against corrosion. The coatings are also water-resistant and can be easily applied. This work provides a new approach to developing corrosion-protective coatings for metal substrates.
Language	English
Publishing date	2024-03-07
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2711776-5
ISSN	2296-2646
ISSN	2296-2646
DOI	10.3389/fchem.2024.1325354
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Article: Exploring of novel 4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide derivative as a dual inhibitor of α-glucosidase and α-amylase: Molecular docking, biochemical, enzyme kinetic and in-vivo mouse model study

Taj, Saman / Ahmad, Matloob / Ashfaq, Usman Ali

International journal of biological macromolecules. 2022 May 15, v. 207

2022

Abstract: Diabetes mellitus (DM) is a metabolic disorder that leads to hyperglycemia due to improper insulin secretion. The study aims to investigate the anti-diabetic potential of benzothiazine derivatives. Molecular docking and Molecular Dynamics simulation ... ...

Abstract	Diabetes mellitus (DM) is a metabolic disorder that leads to hyperglycemia due to improper insulin secretion. The study aims to investigate the anti-diabetic potential of benzothiazine derivatives. Molecular docking and Molecular Dynamics simulation study revealed that Compound S6 (4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide) and S7 (4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide) had less conformational changes during MD simulation analysis at 100 ns. Compound S6 and S7 showed potent activity with IC50 values of 5.93 μM, 6.91 μM and 75.17, 29.10 μM for α-glucosidase and α-amylase respectively and competitive type of inhibition was observed during enzyme kinetic study with a low value of Ki and Ki′ for α-glucosidase and α-amylase, respectively. S6 has the lowest Ki (0.0736) and Ki′ (−0.0982) for α-glucosidase. Furthermore, in vivo studies were carried out to distinguish the effects of the drug on the body. Histology analysis on mice model showed that compound S6 has a low necrosis rate in the liver, kidney, and pancreas compared to S7. Biochemical results of S6 revealed lower sugar level (112 mg/dL), increase insulin secretion (23, 25 μM/L), and low level of cholesterol (80, 85 mg/dL) and creatinine (1.6, 1.4 mg/dL). The results conclude that compound S6 is a new anti-diabetic agent that minimizes hyperglycemia complications.
Keywords	alpha-amylase ; cholesterol ; creatinine ; diabetes mellitus ; enzyme kinetics ; glycemic effect ; histology ; hyperglycemia ; hypoglycemic agents ; inhibitory concentration 50 ; insulin secretion ; kidneys ; liver ; mice ; molecular dynamics ; necrosis ; pancreas ; simulation models ; sugars
Language	English
Dates of publication	2022-0515
Size	p. 507-521.
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2022.03.023
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Article ; Online: Exploring of novel 4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide derivative as a dual inhibitor of α-glucosidase and α-amylase: Molecular docking, biochemical, enzyme kinetic and in-vivo mouse model study.

Taj, Saman / Ahmad, Matloob / Ashfaq, Usman Ali

International journal of biological macromolecules

2022 Volume 207, Page(s) 507–521

Abstract	Diabetes mellitus (DM) is a metabolic disorder that leads to hyperglycemia due to improper insulin secretion. The study aims to investigate the anti-diabetic potential of benzothiazine derivatives. Molecular docking and Molecular Dynamics simulation study revealed that Compound S6 (4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide) and S7 (4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide) had less conformational changes during MD simulation analysis at 100 ns. Compound S6 and S7 showed potent activity with IC50 values of 5.93 μM, 6.91 μM and 75.17, 29.10 μM for α-glucosidase and α-amylase respectively and competitive type of inhibition was observed during enzyme kinetic study with a low value of Ki and Ki' for α-glucosidase and α-amylase, respectively. S6 has the lowest Ki (0.0736) and Ki' (-0.0982) for α-glucosidase. Furthermore, in vivo studies were carried out to distinguish the effects of the drug on the body. Histology analysis on mice model showed that compound S6 has a low necrosis rate in the liver, kidney, and pancreas compared to S7. Biochemical results of S6 revealed lower sugar level (112 mg/dL), increase insulin secretion (23, 25 μM/L), and low level of cholesterol (80, 85 mg/dL) and creatinine (1.6, 1.4 mg/dL). The results conclude that compound S6 is a new anti-diabetic agent that minimizes hyperglycemia complications.
MeSH term(s)	Animals ; Diabetes Mellitus ; Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/pharmacology ; Hydrazines ; Hyperglycemia ; Hypoglycemic Agents/chemistry ; Hypoglycemic Agents/pharmacology ; Mice ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Thiazines/chemistry ; alpha-Amylases/metabolism ; alpha-Glucosidases/metabolism
Chemical Substances	Glycoside Hydrolase Inhibitors ; Hydrazines ; Hypoglycemic Agents ; Thiazines ; alpha-Amylases (EC 3.2.1.1) ; alpha-Glucosidases (EC 3.2.1.20) ; carbohydrazide (W8V7FYY4WH)
Language	English
Publishing date	2022-03-08
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2022.03.023
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Article ; Online: Recent synthetic approaches towards thienothiophenes: a potential template for biologically active compounds.

Rafiq, Ayesha / Aslam, Sana / Ahmad, Matloob / Nazir, Muhammad Shahid / Farooq, Ambar / Sultan, Sadia

Molecular diversity

2023

Abstract: Heterocyclic compounds are attractive candidates because of their vast applications in natural and physical sciences. Thienothiophene (TT) is an annulated ring of two thiophene rings with a stable and electron-rich structure. Thienothiophenes (TTs) fully ...

Abstract	Heterocyclic compounds are attractive candidates because of their vast applications in natural and physical sciences. Thienothiophene (TT) is an annulated ring of two thiophene rings with a stable and electron-rich structure. Thienothiophenes (TTs) fully represent the planar system, which can drastically alter or improve the fundamental properties of organic, π-conjugated materials when included into a molecular architecture. These molecules possessed many applications including, pharmaceutical as well as optoelectronic properties. Different isomeric forms of thienothiophene showed various applications such as antiviral, antitumor, antiglaucoma, antimicrobial, and as semiconductors, solar cells, organic field effect transistors, electroluminiscents etc. A number of methodologies were adopted to synthesize thienothiophene derivatives. In this review, we have addressed different synthetic strategies of various isomeric forms of thienothiophene that have been reported during last seven years, i.e., 2016-2022.
Language	English
Publishing date	2023-04-24
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	1376507-3
ISSN	1573-501X ; 1381-1991
ISSN (online)	1573-501X
ISSN	1381-1991
DOI	10.1007/s11030-023-10647-1
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Article ; Online: The antihyperglycemic potential of pyrazolobenzothiazine 1, 1-dioxide novel derivative in mice using integrated molecular pharmacological approach.

Taj, Saman / Ashfaq, Usman Ali / Ahmad, Matloob / Noor, Hasnat / Ikram, Ayesha / Ahmed, Rashid / Tariq, Muhammad / Masoud, Muhammad Shareef / Hasan, Anwarul

Scientific reports

2024 Volume 14, Issue 1, Page(s) 7746

Abstract: Diabetes Mellitus is a metabolic disease characterized by elevated blood sugar levels caused by inadequate insulin production, which subsequently leads to hyperglycemia. This study was aimed to investigate the antidiabetic potential of ... ...

Abstract	Diabetes Mellitus is a metabolic disease characterized by elevated blood sugar levels caused by inadequate insulin production, which subsequently leads to hyperglycemia. This study was aimed to investigate the antidiabetic potential of pyrazolobenzothiazine derivatives in silico, in vitro, and in vivo. Molecular docking of pyrazolobenzothiazine derivatives was performed against α-glucosidase and α-amylase and compounds were selected based on docking score, bonding interactions and low root mean square deviation (RMSD). Enzyme inhibition assay against α-glucosidase and α-amylase was performed in vitro using p-nitrophenyl-α-D-glucopyranoside (PNPG) and starch substrate. Synthetic compound pyrazolobenzothiazine (S1) exhibited minimal conformational changes during the 100 ns MD simulation run. S1 also revealed effective IC50 values for α-glucosidase (3.91 µM) and α-amylase (8.89 µM) and an enzyme kinetic study showed low ki (- 0.186 µM, - 1.267 µM) and ki' (- 0.691 µM, - 1.78 µM) values with the competitive type of inhibition for both enzymes α-glucosidase and α-amylase, respectively. Moreover, studies were conducted to check the effect of the synthetic compound in a mouse model. A low necrosis rate was observed in the liver, kidney, and pancreas through histology analysis performed on mice. Compound S1 also exhibited a good biochemical profile with lower sugar level (110-115 mg/dL), increased insulin level (25-30 μM/L), and low level of cholesterol (85 mg/dL) and creatinine (0.6 mg/dL) in blood. The treated mice group also exhibited a low % of glycated haemoglobin (3%). This study concludes that S1 is a new antidiabetic-agent that helps lower blood glucose levels and minimizes the complications associated with type-II diabetes.
MeSH term(s)	Mice ; Animals ; Hypoglycemic Agents/pharmacology ; Hypoglycemic Agents/chemistry ; alpha-Glucosidases/metabolism ; Molecular Docking Simulation ; Hyperglycemia/drug therapy ; Insulin ; alpha-Amylases/metabolism ; Glycoside Hydrolase Inhibitors/pharmacology ; Glycoside Hydrolase Inhibitors/chemistry ; Structure-Activity Relationship
Chemical Substances	Hypoglycemic Agents ; alpha-Glucosidases (EC 3.2.1.20) ; Insulin ; alpha-Amylases (EC 3.2.1.1) ; Glycoside Hydrolase Inhibitors
Language	English
Publishing date	2024-04-02
Publishing country	England
Document type	Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-023-49932-2
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Article ; Online: A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.

Nazir, Muhammad Shahid / Ahmad, Matloob / Aslam, Sana / Rafiq, Ayesha / Al-Hussain, Sami A / Zaki, Magdi E A

Drug design, development and therapy

2024 Volume 18, Page(s) 1547–1571

Abstract: The Coronavirus disease 2019 (COVID-19) pandemic is one of the most considerable health problems across the world. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the major causative agent of COVID-19. The severe symptoms of this deadly ... ...

Abstract	The Coronavirus disease 2019 (COVID-19) pandemic is one of the most considerable health problems across the world. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the major causative agent of COVID-19. The severe symptoms of this deadly disease include shortness of breath, fever, cough, loss of smell, and a broad spectrum of other health issues such as diarrhea, pneumonia, bronchitis, septic shock, and multiple organ failure. Currently, there are no medications available for coronavirus patients, except symptom-relieving drugs. Therefore, SARS-CoV-2 requires the development of effective drugs and specific treatments. Heterocycles are important constituents of more than 85% of the physiologically active pharmaceutical drugs on the market now. Several FDA-approved drugs have been reported including molnupiravir, remdesivir, ritonavir, oseltamivir, favipiravir, chloroquine, and hydroxychloroquine for the cure of COVID-19. In this study, we discuss potent anti-SARS-CoV-2 heterocyclic compounds that have been synthesized over the past few years. These compounds included; indole, piperidine, pyrazine, pyrimidine, pyrrole, piperazine, quinazoline, oxazole, quinoline, isoxazole, thiazole, quinoxaline, pyrazole, azafluorene, imidazole, thiadiazole, triazole, coumarin, chromene, and benzodioxole. Both in vitro and in silico studies were performed to determine the potential of these heterocyclic compounds in the fight against various SARS-CoV-2 proteins.
MeSH term(s)	Humans ; Antiviral Agents/pharmacology ; Antiviral Agents/chemistry ; Antiviral Agents/chemical synthesis ; COVID-19 Drug Treatment ; Heterocyclic Compounds/pharmacology ; Heterocyclic Compounds/chemistry ; Heterocyclic Compounds/chemical synthesis ; Heterocyclic Compounds/therapeutic use ; SARS-CoV-2/drug effects ; COVID-19
Chemical Substances	Antiviral Agents ; Heterocyclic Compounds
Language	English
Publishing date	2024-05-08
Publishing country	New Zealand
Document type	Journal Article ; Review
ZDB-ID	2451346-5
ISSN	1177-8881 ; 1177-8881
ISSN (online)	1177-8881
ISSN	1177-8881
DOI	10.2147/DDDT.S450499
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Article ; Online: Alleviation of cadmium toxicity by mercapto-triazole priming in wheat

Hameed, Arruje / Hameed, Amjad / Ahmad, Matloob / Farooq, Tahir

Archives of Agronomy and Soil Science. 2020 Sept. 18, v. 66, no. 11 p.1467-1480

2020

Abstract: Cadmium happens to interfere with chlorophyll synthesis, calvin cycle and phosphate pathway and the resulting changes in biochemical attributes induce disorders in physiology, biochemistry and genetics of the germinating plants. Its hazardous effects ... ...

Abstract	Cadmium happens to interfere with chlorophyll synthesis, calvin cycle and phosphate pathway and the resulting changes in biochemical attributes induce disorders in physiology, biochemistry and genetics of the germinating plants. Its hazardous effects disturb the phenolic contents, sugars, soluble proteins and activities of antioxidant enzymes. We employed mercapto-triazoles as wheat seed priming agents and evaluated their potential to alleviate the negative impact of cadmium stress (5 µM) on biochemical attributes in germinating seedlings. For priming, 10, 20, 30 and 40 mg L⁻¹ solution of each triazolic compound was used and the germination was carried out under normal and Cd stress conditions. Biochemical attributes including sugars, protein contents, total phenolic, total oxidant status, hydrolytic enzymes and antioxidant enzymes were studied under both conditions and compared with control. Almost all triazolic-priming significantly alleviated the deleterious impacts of cadmium and improved protein contents, SOD, POD, and esterase activities with a significant reduction in MDA contents. The decrease in MDA along with the increase in above-said biochemical attributes in wheat seedlings suggests the mitigating effects of tested triazoles against cadmium stress.
Keywords	Calvin cycle ; agronomy ; antioxidants ; cadmium ; chlorophyll ; esterases ; genetics ; germination ; oxidants ; phosphates ; soil science ; toxicity ; triazoles ; wheat ; Cadmium toxicity ; triazole priming ; antioxidant enzymes ; Cd-stress ; wheat priming
Language	English
Dates of publication	2020-0918
Size	p. 1467-1480.
Publishing place	Taylor & Francis
Document type	Article ; Online
ZDB-ID	1132910-5
ISSN	1476-3567 ; 0365-0340
ISSN (online)	1476-3567
ISSN	0365-0340
DOI	10.1080/03650340.2020.1763965
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Article ; Online: Design, Synthesis and Pharmacological Evaluation of 2-(3-BenzoyI-4-Hydroxy-1,1-Dioxido-2H-Benzo[e][1,2]thiazin-2-yI)-N-(2-Bromophenyl) Acetamide as Antidiabetic Agent.

Rashid, Fatima / Ahmad, Matloob / Ashfaq, Usman Ali / Al-Mutairi, Aamal A / Al-Hussain, Sami A

Drug design, development and therapy

2022 Volume 16, Page(s) 4043–4060

Abstract: Purpose: The present study is based on screening new and potent synthetic heterocyclic compounds as anti-diabetic drugs using various computational tools, lab experiments, and animal models.: Methods: A potent synthetic compound 2-(3-benzoyl-4- ... ...

Abstract	Purpose: The present study is based on screening new and potent synthetic heterocyclic compounds as anti-diabetic drugs using various computational tools, lab experiments, and animal models. Methods: A potent synthetic compound 2-(3-benzoyl-4-hydroxy-1,1-dioxido-2 Results: Results showed that FA2 had binding energy of -7.02 Kcal/mol and -6.6 kcal/mol against α-glucosidase (PDB ID: 2ZE0) and α-amylase (PDB ID: 1B2Y), respectively. Moreover, in vitro enzyme inhibition assays and enzyme kinetics against α-glucosidase and α-amylase were performed, and FA2 showed IC50 at 5.17 ± 0.28 µM and 18.82 ± 0.89 µM concentrations against α-glucosidase and α-amylase, respectively. Kinetics studies showed that the FA2 compound impeded α-glucosidase and α-amylase as a non-competitive mode of inhibition with Ki' values -0.320 ± 0.001 and 0.141 ± 0.01, respectively. FA2 was further analyzed on alloxan-induced mice for 21 days. Biochemical tests (fasting glucose sugar, cholesterol, triglyceride, HbAc1, creatinine, and insulin levels) and histological examination of liver and kidney showed that the FA2 compound showed better results than acarbose. Histology of pancreas found to show the maintenance of normal pancreatic acini and Langerhans islets in FA2 treated mice compared to acarbose and nontreated diabetic controls. Conclusion: Investigating anti-diabetic potential of FA2 compound showed that the selected benzothiazine derivative has tremendous importance in reducing dose concentration and side effects.
MeSH term(s)	Animals ; Mice ; Acarbose ; alpha-Glucosidases ; Creatinine ; Molecular Docking Simulation ; Hypoglycemic Agents/pharmacology ; alpha-Amylases ; Acetamides ; Glucose ; Triglycerides ; Insulins
Chemical Substances	Acarbose (T58MSI464G) ; alpha-Glucosidases (EC 3.2.1.20) ; Creatinine (AYI8EX34EU) ; Hypoglycemic Agents ; alpha-Amylases (EC 3.2.1.1) ; acetamide (8XOE1JSO29) ; Acetamides ; Glucose (IY9XDZ35W2) ; Triglycerides ; Insulins
Language	English
Publishing date	2022-11-22
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.S379205
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Article: Exploring the Antimicrobial and Pharmacological Potential of NF22 as a Potent Inhibitor of

Munir, Samman / Khurshid, Mohsin / Ahmad, Matloob / Ashfaq, Usman Ali / Zaki, Magdi E A

Pharmaceutics

2022 Volume 14, Issue 12

Abstract: Toward the search for novel antimicrobial agents to control ... ...

Abstract	Toward the search for novel antimicrobial agents to control pathogenic
Language	English
Publishing date	2022-12-10
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2527217-2
ISSN	1999-4923
ISSN	1999-4923
DOI	10.3390/pharmaceutics14122768
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