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Article ; Online: Biochemical evaluation and ligand binding studies on glycerophosphodiester phosphodiesterase from Staphylococcus aureus using STD-NMR spectroscopy and molecular docking analysis.

Salar, Uzma / Atia-Tul-Wahab / Iqbal Choudhary, M

2024 Volume 144, Page(s) 107153

Abstract: Glycerophosphodiester phosphodiesterase (GDPD) is a highly conserved enzyme in both prokaryotic and eukaryotic organisms. It catalyses the hydrolysis of various glycerophosphodiesters into glycerol-3-phosphate and corresponding alcohols, which serve as ... ...

Abstract	Glycerophosphodiester phosphodiesterase (GDPD) is a highly conserved enzyme in both prokaryotic and eukaryotic organisms. It catalyses the hydrolysis of various glycerophosphodiesters into glycerol-3-phosphate and corresponding alcohols, which serve as building blocks in several biosynthetic pathways. This enzyme is a well-known virulence factor in many pathogenic bacteria, including Staphylococcus aureus, and is thus considered a potential drug target. In this study, competent E. coli BL21(DE3)pLysS expression cells were used to express the GDPD enzyme from vancomycin-resistant Staphylococcus aureus (VRSA), which was then purified using size exclusion and anion exchange chromatography. The hydrolytic activity of GDPD was evaluated on the non-physiological substrate bis(p-nitrophenyl) phosphate (BpNPP), which indicated functional activity of the enzyme. 79 drugs were evaluated for their inhibitory potential against GDPD enzyme by the colorimetric assay. Out of 79 drugs, 13 drugs, including tenofovir (1), adenosine (2), clioquinol (11), bromazepam (12), lamotrigine (13), sulfadiazine (14), azathioprine (15), nicotine (16), sitagliptin PO
MeSH term(s)	Escherichia coli ; Ligands ; Magnetic Resonance Spectroscopy ; Methicillin-Resistant Staphylococcus aureus ; Molecular Docking Simulation ; Phosphates ; Phosphoric Diester Hydrolases ; Staphylococcus aureus/metabolism ; Tenofovir ; Adenosine/chemistry ; Adenosine/metabolism ; Bromazepam/chemistry ; Bromazepam/metabolism
Chemical Substances	glycerophosphodiester phosphodiesterase (EC 3.1.4.46) ; Ligands ; Phosphates ; Phosphoric Diester Hydrolases (EC 3.1.4.-) ; Tenofovir (99YXE507IL) ; Adenosine (K72T3FS567) ; Bromazepam (X015L14V0O)
Language	English
Publishing date	2024-02-07
Publishing country	United States
Document type	Journal Article
ZDB-ID	120080-x
ISSN	1090-2120 ; 0045-2068
ISSN (online)	1090-2120
ISSN	0045-2068
DOI	10.1016/j.bioorg.2024.107153
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Article ; Online: Potent bioactive metabolites from

Ahmad, Nisar / Wang, Yan / Choudhary, M Iqbal / Sheema / Khan, Rasool / Zafar, Salman

Natural product research

2024 , Page(s) 1–9

Abstract: Seven known ( ...

Abstract	Seven known (
Language	English
Publishing date	2024-02-14
Publishing country	England
Document type	Journal Article
ZDB-ID	2185747-7
ISSN	1478-6427 ; 1478-6419
ISSN (online)	1478-6427
ISSN	1478-6419
DOI	10.1080/14786419.2024.2315592
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Article ; Online: Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.

Shahbaz, Muhammad / Farooq, Saba / Choudhary, M Iqbal / Yousuf, Sammer

IUCrJ

2024 Volume 11, Issue Pt 2, Page(s) 224–236

Abstract: Leishmaniasis is a neglected parasitic tropical disease with numerous clinical manifestations. One of the causative agents of cutaneous leishmaniasis (CL) is Leishmania tropica (L. tropica) known for causing ulcerative lesions on the skin. The adverse ... ...

Abstract	Leishmaniasis is a neglected parasitic tropical disease with numerous clinical manifestations. One of the causative agents of cutaneous leishmaniasis (CL) is Leishmania tropica (L. tropica) known for causing ulcerative lesions on the skin. The adverse effects of the recommended available drugs, such as amphotericin B and pentavalent antimonial, and the emergence of drug resistance in parasites, mean the search for new safe and effective anti-leishmanial agents is crucial. Miltefosine (MIL) was the first recommended oral medication, but its use is now limited because of the rapid emergence of resistance. Pharmaceutical cocrystallization is an effective method to improve the physicochemical and biological properties of active pharmaceutical ingredients (APIs). Herein, we describe the cocrystallization of coumarin-3-carboxylic acid (CU, 1a; 2-oxobenzopyrane-3-carboxylic acid, C
MeSH term(s)	Humans ; Leishmania tropica ; Antiprotozoal Agents/pharmacology ; Leishmaniasis, Cutaneous/drug therapy ; Crystallography, X-Ray ; Coumarins/pharmacology
Chemical Substances	Antiprotozoal Agents ; Coumarins
Language	English
Publishing date	2024-03-01
Publishing country	England
Document type	Journal Article
ZDB-ID	2754953-7
ISSN	2052-2525 ; 2052-2525
ISSN (online)	2052-2525
ISSN	2052-2525
DOI	10.1107/S2052252524001416
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Article ; Online: Heterocyclic pyrimidine derivatives as promising antibacterial agents.

Ahmed, Kainat / Choudhary, M Iqbal / Saleem, Rahman Shah Zaib

European journal of medicinal chemistry

2023 Volume 259, Page(s) 115701

Abstract: Antibiotic resistance is a growing public health concern. The quest to understand the underlying mechanisms of drug resistance needs to be accompanied by an expanded arsenal of drugs. This calls for the development of new compounds with anti-bacterial ... ...

Abstract	Antibiotic resistance is a growing public health concern. The quest to understand the underlying mechanisms of drug resistance needs to be accompanied by an expanded arsenal of drugs. This calls for the development of new compounds with anti-bacterial properties. The ease of functionalization of the pyrimidine core, to produce structurally distinct compound libraries, has made pyrimidine a privileged structure for identifying anti-bacterial hits. The activity of pyrimidine derivatives can be attributed to the various subunits linked with the main core, especially at C-2 or C-4 or C-6. Particularly, presence of NH2 attached to C-2 of the pyrimidine nucleus has been shown to enhance the anti-bacterial activity against pathogenic Gram-positive and Gram-negative bacteria. The diversity of synthetic routes used for the synthesis of such compounds, the reported biological activities, and a growing need to develop novel anti-bacterial agents warrant a review that presents recent reports on the synthesis and anti-bacterial activities of pyrimidine-containing compounds.
MeSH term(s)	Anti-Bacterial Agents/pharmacology ; Gram-Negative Bacteria ; Gram-Positive Bacteria ; Antihypertensive Agents ; Cell Nucleus
Chemical Substances	Anti-Bacterial Agents ; Antihypertensive Agents
Language	English
Publishing date	2023-08-05
Publishing country	France
Document type	Journal Article ; Review
ZDB-ID	188597-2
ISSN	1768-3254 ; 0009-4374 ; 0223-5234
ISSN (online)	1768-3254
ISSN	0009-4374 ; 0223-5234
DOI	10.1016/j.ejmech.2023.115701
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Article ; Online: Antibacterial activity of thymoquinone derivative.

Mohammad, Mohammad Yasin / Haniffa, Haroon M / Choudhary, M Iqbal

BMC research notes

2023 Volume 16, Issue 1, Page(s) 260

Abstract: Natural products such as terpenoidal compounds have been extremely tested against pathogenic bacteria. Researches are frequently carried out to find out new natural, semisynthetic and synthetic antibacterial agents due to problems of resistance. ... ...

Abstract	Natural products such as terpenoidal compounds have been extremely tested against pathogenic bacteria. Researches are frequently carried out to find out new natural, semisynthetic and synthetic antibacterial agents due to problems of resistance. Thymoquinone derivative was obtained in our previous study and the current research is a continuation. The antibacterial activity of a monoterpenoid; thymoquinone derivative, 5-isopropyl-2-methyloxepine-1-one (1) has been evaluated for the first time by following the Agar cup bioassay method employed. The bacterial strains used in this study were Escherichia coli and Bacillus subtilis. Compound 1 showed moderate activity against Gram-positive organism; B. subtilis and good activity against Gram-negative species; E. coli with zones of inhibition (ZOI) 10.0 ± 0.2 mm and 11.0 ± 0.2 mm against E. coli and B. subtilis, respectively, and in comparison with antibiotic, imipenem. The zones of inhibition were calculated as the mean of the triplicate. The antibacterial activity of thymoquinone derivative 1 could be explained by the presence of unsaturated lactone.
MeSH term(s)	Escherichia coli ; Anti-Bacterial Agents/pharmacology ; Benzoquinones/pharmacology ; Bacteria ; Microbial Sensitivity Tests
Chemical Substances	thymoquinone (O60IE26NUF) ; Anti-Bacterial Agents ; Benzoquinones
Language	English
Publishing date	2023-10-06
Publishing country	England
Document type	Journal Article
ZDB-ID	2413336-X
ISSN	1756-0500 ; 1756-0500
ISSN (online)	1756-0500
ISSN	1756-0500
DOI	10.1186/s13104-023-06523-8
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Article: Strongly Coupled Plasmon Polaritons in Gold and Epsilon-Near-Zero Bifilms.

Choudhary, Saumya / Iqbal, Saleem / Karimi, Mohammad / Reshef, Orad / Alam, M Zahirul / Boyd, Robert W

ACS photonics

2023 Volume 10, Issue 1, Page(s) 162–169

Abstract: Epsilon-near-zero (ENZ) polaritons in a thin transparent conducting-oxide film exhibit a significant electric field enhancement and localization within the film at frequencies close to their plasma frequency, but do not propagate. Meanwhile, plasmon ... ...

Abstract	Epsilon-near-zero (ENZ) polaritons in a thin transparent conducting-oxide film exhibit a significant electric field enhancement and localization within the film at frequencies close to their plasma frequency, but do not propagate. Meanwhile, plasmon polariton modes in thin metallic films can propagate for several microns, but are more loosely confined in the metal. Here, we propose a strongly coupled bilayered structure of a thin gold film on a thin indium tin oxide (ITO) film that supports hybrid polariton modes. We experimentally characterize the dispersion of these modes and show that they have propagation lengths of 4-8 μm while retaining mode confinement greater than that of the polariton in gold films by nearly an order of magnitude. We study the tunability of this coupling strength by varying the thickness of the ITO film and show that ultrastrong coupling is possible at certain thicknesses. The unusual linear and nonlinear optical properties of ITO at ENZ frequencies make these bifilms useful for the active tuning of strong coupling, ultrafast switching, and enhanced nonlinear interactions at near-infrared frequencies.
Language	English
Publishing date	2023-01-03
Publishing country	United States
Document type	Journal Article
ISSN	2330-4022
ISSN	2330-4022
DOI	10.1021/acsphotonics.2c01412
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Article ; Online: Ginsenoside Rg1 Attenuates Chronic Sleep Deprivation-Induced Hippocampal Mitochondrial Dysfunction and Improves Memory by the AMPK-SIRT3 Pathway.

Jiang, Ning / Yao, Caihong / Zhang, Yiwen / Sun, Xinran / Choudhary, M Iqbal / Liu, Xinmin

Journal of agricultural and food chemistry

2024 Volume 72, Issue 4, Page(s) 2362–2373

Abstract: Ginsenoside Rg1 (Rg1) is the main bioactive ginseng component. This study investigates the effects of Rg1 on cognitive deficits triggered by chronic sleep deprivation stress (CSDS) and explores its underlying mechanisms. Rg1 effectively improved spatial ... ...

Abstract	Ginsenoside Rg1 (Rg1) is the main bioactive ginseng component. This study investigates the effects of Rg1 on cognitive deficits triggered by chronic sleep deprivation stress (CSDS) and explores its underlying mechanisms. Rg1 effectively improved spatial working and recognition memory, as evidenced by various behavioral tests. RNA-sequence analysis revealed differential gene expression in the metabolic pathway. Treatment with Rg1 abrogated reductions in SOD and CAT activity, lowered MDA content, and increased Nrf2 and HO-1 protein levels. Rg1 administration alleviated hippocampal mitochondrial dysfunction by restoring normal ultrastructure and enhancing ATP activities and Mfn2 expression while regulating Drp-1 expression. Rg1 mitigated neuronal apoptosis by reducing the Bax/Bcl-2 ratio and the levels of cleaved caspase-3. Additionally, Rg1 upregulated AMPK and SIRT3 protein expressions. These findings suggest that Rg1 has potential as a robust intervention for cognitive dysfunction associated with sleep deprivation, acting through the modulation of mitochondrial function, oxidative stress, apoptosis, and the AMPK-SIRT3 axis.
MeSH term(s)	Humans ; AMP-Activated Protein Kinases/genetics ; AMP-Activated Protein Kinases/metabolism ; Sirtuin 3/genetics ; Sirtuin 3/metabolism ; Sirtuin 3/pharmacology ; Sleep Deprivation/complications ; Sleep Deprivation/drug therapy ; Sleep Deprivation/genetics ; Ginsenosides/chemistry ; Hippocampus/metabolism ; Mitochondrial Diseases ; Apoptosis
Chemical Substances	AMP-Activated Protein Kinases (EC 2.7.11.31) ; ginsenoside Rg1 (PJ788634QY) ; Sirtuin 3 (EC 3.5.1.-) ; Ginsenosides ; SIRT3 protein, human (EC 3.5.1.-)
Language	English
Publishing date	2024-01-18
Publishing country	United States
Document type	Journal Article
ZDB-ID	241619-0
ISSN	1520-5118 ; 0021-8561
ISSN (online)	1520-5118
ISSN	0021-8561
DOI	10.1021/acs.jafc.3c04618
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Article ; Online: Drugs repurposing: An approach to identify new hits against anticancer drug target TFIIH subunit p8.

Javaid, Sumaira / Atia-Tul-Wahab / Zafar, Humaira / Iqbal Choudhary, M

Bioorganic chemistry

2022 Volume 124, Page(s) 105755

Abstract: Drug repositioning is one of the most effective approaches towards drug discovery and development. It involves the identification of new therapeutic indications of existing drugs. The present study evaluated several drugs for their ability to modulate ... ...

Abstract	Drug repositioning is one of the most effective approaches towards drug discovery and development. It involves the identification of new therapeutic indications of existing drugs. The present study evaluated several drugs for their ability to modulate activity of the p8 subunit of TFIIH complex. Negative modulation of p8 subunit activity disrupts protein-protein interactions (PPIs) among the subunits of TFIIH complex, and thereby the TFIIH-associated functions. TFIIH complex has key role in the transcription and nucleotide excision repair activity in cancerous cells. TFIIH complex has emerged as a privileged drug target in anticancer research. Out of 60 drugs, amlopipine (13), diltiazem (16), gemfibrozil (19), levocitrizine dihydrochloride (20), losartan potassium (22), clorthalidone (24), and escitalopram (28) showed interactions with subunit p8 in the ligand-protein binding and chemical shift perturbation studies. The K
MeSH term(s)	Antineoplastic Agents/pharmacology ; Drug Repositioning ; Molecular Docking Simulation ; Protein Subunits/chemistry ; Transcription Factor TFIIH/chemistry ; Transcription Factor TFIIH/genetics ; Transcription Factor TFIIH/metabolism ; Transcription, Genetic
Chemical Substances	Antineoplastic Agents ; Protein Subunits ; Transcription Factor TFIIH (148710-81-0)
Language	English
Publishing date	2022-03-22
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.2022.105755
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Article ; Online: Gliclazide alters macrophages polarization state in diabetic atherosclerosis in vitro via blocking AGE-RAGE/TLR4-reactive oxygen species-activated NF-kβ nexus.

Jahan, Humera / Choudhary, M Iqbal

European journal of pharmacology

2021 Volume 894, Page(s) 173874

Abstract: Hyperglycemic milieu in diabetes mellitus stimulates macrophages for exaggerated pro-inflammatory cytokine response, particularly IL-1β, IL-6, and TNF-α. Although hyperglycemia causes macrophages to produce pro-inflammatory cytokines, AGEs (advanced ... ...

Abstract	Hyperglycemic milieu in diabetes mellitus stimulates macrophages for exaggerated pro-inflammatory cytokine response, particularly IL-1β, IL-6, and TNF-α. Although hyperglycemia causes macrophages to produce pro-inflammatory cytokines, AGEs (advanced glycation end products) active inflammation, produced as a result of chronic hyperglycemia, inducers cause polarization of macrophages into pro-inflammatory M1 phenotype. AGEs in diabetes accelerate atherosclerotic plaque initiation and progression via promoting macrophages polarization towards pro-inflammatory state. Gliclazide (Glz) is a well known antidiabetic drug with excellent safety profile. Its repurposing in the management of diabetes-associated late complications has tremendous merit. The present study demonstrated that Glz retards diabetic atherosclerotic progression, and cytokines storm in a concentration dependent manner over a concentration range of 1-100 μM than those of AGEs (200 μg/ml)-treated cells through a mechanism that alters macrophage M1 polarization state. Glz exerted these beneficial effects, independent of its antidiabetic effect. Glz pretreatment significantly (P < 0.05) inhibited the AGEs-induced pro-inflammatory mediators (NO
MeSH term(s)	Animals ; Antigens, Surface/drug effects ; Atherosclerosis/drug therapy ; Atherosclerosis/etiology ; Cell Survival/drug effects ; Cytokines/metabolism ; Diabetes Complications/drug therapy ; Diabetes Mellitus/metabolism ; Gliclazide/pharmacology ; Glycation End Products, Advanced/antagonists & inhibitors ; Macrophage Activation/drug effects ; Macrophages/drug effects ; Mice ; NF-kappa B p50 Subunit/antagonists & inhibitors ; NF-kappa B p50 Subunit/metabolism ; Nitric Oxide Synthase Type II/drug effects ; Nitric Oxide Synthase Type II/metabolism ; RAW 264.7 Cells ; Reactive Oxygen Species/antagonists & inhibitors ; Receptor for Advanced Glycation End Products/antagonists & inhibitors ; Signal Transduction/drug effects ; Toll-Like Receptor 4/antagonists & inhibitors
Chemical Substances	Antigens, Surface ; Cytokines ; Glycation End Products, Advanced ; NF-kappa B p50 Subunit ; Reactive Oxygen Species ; Receptor for Advanced Glycation End Products ; Tlr4 protein, mouse ; Toll-Like Receptor 4 ; Nfkb1 protein, mouse (147257-52-1) ; Nitric Oxide Synthase Type II (EC 1.14.13.39) ; Nos2 protein, mouse (EC 1.14.13.39) ; Gliclazide (G4PX8C4HKV)
Language	English
Publishing date	2021-01-15
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.2021.173874
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Article ; Online: Identification, crystallization, and first X-ray structure analyses of phenyl boronic acid-based inhibitors of human carbonic anhydrase-II.

Rasheed, Saima / Huda, Noor Ul / Fisher, S Zoë / Falke, Sven / Gul, Sadaf / Ahmed, Malik Shoaib / Choudhary, M Iqbal

International journal of biological macromolecules

2024 Volume 267, Issue Pt 1, Page(s) 131268

Abstract: Human carbonic anhydrases (hCAs) play a central role in various physiological processes in the human body. HCAs catalyze the reversible hydration of ... ...

Abstract	Human carbonic anhydrases (hCAs) play a central role in various physiological processes in the human body. HCAs catalyze the reversible hydration of CO
Language	English
Publishing date	2024-04-04
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.2024.131268
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