Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives

Seraj, Faiza; Kanwal,; Khan, Khalid Mohammed; Khan, Ajmal; Ali, Muhammad; Khalil, Ruqaiya; Ul-Haq, Zaheer; Hameed, Shehryar; Taha, Muhammad; Salar, Uzma; Perveen, Shahnaz

doi:10.1007/s11030-019-10032-x

Cited by 19 publications

(22 citation statements)

References 29 publications

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“…The results of the fingerprint analyses are reported in Figure 2 . Circular fingerprints showed that DBH has a structure similar to that of the most potent compounds acting as ligands for EcR, urease, and HIV-1 integrase recovered from the literature [ 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 ]. A docking and MD study was performed to better understand DBH’s chemical interaction with the selected proteins.…”

Section: Resultsmentioning

confidence: 99%

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

Patamia

Floresta

Zagni

et al. 2023

IJMS

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In the framework of the multitarget inhibitor study, we report an in silico analysis of 1,2-dibenzoylhydrazine (DBH) with respect to three essential receptors such as the ecdysone receptor (EcR), urease, and HIV-integrase. Starting from a crystallographic structural study of accidentally harvested crystals of this compound, we performed docking studies to evaluate the inhibitory capacity of DBH toward three selected targets. A crystal morphology prediction was then performed. The results of our molecular modeling calculations indicate that DBH is an excellent candidate as a ligand to inhibit the activity of EcR receptors and urease. Docking studies also revealed the activity of DBH on the HIV integrase receptor, providing an excellent starting point for developing novel inhibitors using this molecule as a starting lead compound.

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Section: Resultsmentioning

confidence: 99%

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

Patamia

Floresta

Zagni

et al. 2023

IJMS

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“…NSAIDs inhibit COX2 as arachidonic acid manner [24]. The tested compounds (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17) re-docked into COX-2 active site after eliminated reference inhibitor. The docking protocol that has scoring function with the lowest root-mean square deviation (RMSD) was carefully selected to analysis of the interactionaffinity.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

“…Ibuprofen is a derivative of propionic acid (2arylpropionic acids) that was first offered as a superior alternative to aspirin in 1969 [1]. Ibuprofen derivatives are widely used to alleviate acute arthritis, nonrheumatic inflammation, fever, pain, and primary dysmenorrehea; because of its good pharmacological properties and greater tolerability [2,3]. In most situations, high dosages are required to produce good therapeutic benefits.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization, docking studies and anti-inflammatory activity of new safe NSAIDs agent based on Ibuprofen phenylalanine derivatives

Selim

El-Hag²,

Attia³

et al. 2022

Egypt. J. Chem.

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Ibuprofen phenylalanine derivatives 1-17 as new safe nonsteroidal anti-inflammatory drugs (NSAIDs) agents were synthesized and characterized depending on spectroscopic and analytical analyses. Starting from reaction between ibuprofen with PABA to have fussed derivative 1 that reacted with phenylalanine followed by hydrazine, ammonium thiocyanate, urea derivatives to afford the new compounds. For investigated drugs 1-17, molecular docking was done at the cyclooxygenase-2 (COX-2) active site. For the purpose of discussing binding affinity, the position with the lowest root-mean square deviation (RMSD) has been chosen. The binding interaction was enhanced by adding a hydrazide fragment to the parent molecule, as shown in the docking technique. Compounds 5, 6, 12, 16 and 17 were investigated as anti-inflammatory and analgesic drugs. Using a carrageenaninduced mice of hind paw edoema, we investigated the synthesized compounds' potential anti-inflammatory activity in contrast to their parent molecule, ibuprofen. The antinociceptive and the ulcerogenic effect of the synthesized compounds have been measure. Compounds 5 and 6 are the best drug analogues and these compounds could be promising for anti-inflammatory agents. .

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“…In recent years, many papers have been reported for urease inhibition, with different kinds of structures. [30][31][32][33] On the basis of the above description and findings, we present a synthesis of benzothiazole compounds starting from the reaction of 2-aminothiophenol with CS 2 under basic conditions. One of the target compounds has an oxadiazole ring that is between sulfur bridges, while the other target compounds have oxime groups.…”

Section: Introductionmentioning

confidence: 99%

Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential

Özil

Tuzcuoğlu

Emirik

et al. 2021

Archiv der Pharmazie

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The synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzothiazole derivatives are reported. The title compounds in the two series, namely, 2-({5-[(benzothiazol-2-ylthio)methyl]-1,3,4-oxadiazol-2-yl}thio)-1-(4-substitutedphenyl)ethan-1-one and 2-(benzothiazol-2-ylthio)-1-(4-substituted-phenyl)ethan-1-one oxime, were synthesized by the reaction of benzo[d]thiazole-2-thiol with different kinds of intermediates in several steps using both conventional and microwave techniques. All compounds were found to have an excellent degree of ureaseinhibitory potential ranging between 16.16 ± 0.54 and 105.32 ± 2.10 µM when compared with the standard inhibitor acetohydroxamic acid with IC 50 = 320.70 ± 4.24 µM.The structure-activity relationship was established in detail. The binding interactions of the compounds with the enzyme were confirmed through molecular docking.Further, 100 -ns molecular dynamics simulations were performed to investigate the stability and structural perturbations experienced by the most potent compound over the urease active site.

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Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives

Cited by 19 publications

References 29 publications

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

Synthesis, characterization, docking studies and anti-inflammatory activity of new safe NSAIDs agent based on Ibuprofen phenylalanine derivatives

Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential

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