Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies

Al-Qaisi, Zyad Hussein J.; Al‐Garawi, Zahraa S.; Al-Karawi, Ahmed Jasim M.; Hammood, Ali Jasim; Abdallah, Abanoub Mosaad; Clegg, William; Mohamed, Gehad G.

doi:10.1016/j.saa.2022.120971

Cited by 8 publications

(2 citation statements)

References 66 publications

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“…The interactions of the substances with the protein hot spots (key amino acids) were also recorded. Docking studies were performed using the Molecular Operating Environment (MOE 2010) software 141 according to a previously reported procedure 142 and are described in the Supporting Information. X‐ray crystallographic structures of target proteins were obtained from the Protein Data Bank (PDB) 143…”

Section: Computational and Preclinical Studies Of Endocytic Inhibitorsmentioning

confidence: 99%

Insight into the role of clathrin‐mediated endocytosis inhibitors in SARS‐CoV‐2 infection

AlKafaas

Abdallah

Ghosh

et al. 2022

Reviews in Medical Virology

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Emergence of SARS‐CoV‐2 variants warrants sustainable efforts to upgrade both the diagnostic and therapeutic protocols. Understanding the details of cellular and molecular basis of the virus–host cell interaction is essential for developing variant‐independent therapeutic options. The internalization of SARS‐CoV‐2, into lung epithelial cells, is mediated by endocytosis, especially clathrin‐mediated endocytosis (CME). Although vaccination is the gold standard strategy against viral infection, selective inhibition of endocytic proteins, complexes, and associated adaptor proteins may present a variant‐independent therapeutic strategy. Although clathrin and/or dynamins are the most important proteins involved in CME, other endocytic mechanisms are clathrin and/or dynamin independent and rely on other proteins. Moreover, endocytosis implicates some subcellular structures, like plasma membrane, actin and lysosomes. Also, physiological conditions, such as pH and ion concentrations, represent an additional factor that mediates these events. Accordingly, endocytosis related proteins are potential targets for small molecules that inhibit endocytosis‐mediated viral entry. This review summarizes the potential of using small molecules, targeting key proteins, participating in clathrin‐dependent and ‐independent endocytosis, as variant‐independent antiviral drugs against SARS‐CoV‐2 infection. The review takes two approaches. The first outlines the potential role of endocytic inhibitors in preventing endocytosis‐mediated viral entry and its mechanism of action, whereas in the second computational analysis was implemented to investigate the selectivity of common inhibitors against endocytic proteins in SARS‐CoV‐2 endocytosis. The analysis revealed that remdesivir, methyl‐β‐cyclodextrin, rottlerin, and Bis‐T can effectively inhibit clathrin, HMG‐CoA reductase, actin, and dynamin I GTPase and are more potent in inhibiting SARS‐CoV‐2 than chloroquine. CME inhibitors for SARS‐CoV‐2 infection remain understudied.

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Section: Computational and Preclinical Studies Of Endocytic Inhibitorsmentioning

confidence: 99%

Insight into the role of clathrin‐mediated endocytosis inhibitors in SARS‐CoV‐2 infection

AlKafaas

Abdallah

Ghosh

et al. 2022

Reviews in Medical Virology

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“…The inhibitors of the urease can be categorized into two classes; substrate like inhibitors (hydroxyurea, hydroxamic acids) and mechanism based inhibitors (phosphorodiamidates). During the past years, extensive research has been done on the design and development of urease inhibitors such as hydroxamic acids, [51] urea and thiourea derivatives, [52] polyphenols, [53] isoniazids, [54] catechol‐based inhibitors, [55] flavonoids, [56] coumarins, [57] indoles, [58] chalcones, [59] thiazoles, [60] thiazolidinones, [61] benzothiazoles, [62] benzoxazoles, [63] benzimidazoles, [64] barbituric acid and thiobarbituric acid derivatives, [65] quinazolinones, [66] triazoles, [67] phosphoramides, [68] sulfonamides, [69] thiadiazoles, [70] oxadiazoles, [71] thiosemicarbazones, [72] diamides, [73] benzenesulfonohydrazides [74] and many more. The most effective inhibitors of urease cited in the literature are phosphorodiamide and phosphorotriamide derivatives such as NBPT ( N ‐ n butylthiophosphorictriamide), PPD (phenylphosphorodiamidate), NBPTO ( N ‐ n butylphosphorictriamide and flurofamide ( N ‐diaminophosphoryl‐4‐fluorobenzamide) [75] (Figure 6).…”

Section: Introductionmentioning

confidence: 99%

Urease Inhibition and Structure‐Activity Relationship Study of Thiazolidinone‐, Triazole‐, and Benzothiazole‐Based Heterocyclic Derivatives: A Focus Review

et al. 2023

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Urease has a long and distinguished history in the development of enzymology since it was the first enzyme crystallized by Sumner in 1926. The present review article is focused on the urease inhibitory potential of thiazolidinone, triazole, and benzothiazole‐based heterocyclic derivatives. The study begins with the historical developments in the discovery of urease and its substrate, urea, along with the active site architecture of ureases of different origins. The two pathways for the urease‐catalyzed hydrolysis of urea are explained in detail. The urease inhibitory potential of the aforementioned heterocyclic derivatives is reviewed and arranged systematically. Structure‐activity relationships (SARs) study provided the substituents necessary for urease inhibition and will be useful for the researchers working in the field of anti‐ulcer agents. To a step further, important binding interactions were identified with the amino acid residues at the active site of the enzyme. The information gathered is anticipated to offer logical direction and an effective method for creating innovative, potent, and efficient urease inhibitors that will have greater practical uses in the future.

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Density Functional Theory, Spectroscopic and Receptor Binding Analysis of Pyriproxyfen – A Commercial Insect Growth Regulator

Kumari,

Devi,

Sharma

et al. 2023

ChemistrySelect

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In the present study, the spectroscopic investigation of pyriproxyfen (PYR) has been carried out using density functional theory and experimental methods. The FT‐IR, 1H and 13C NMR spectra of PYR were recorded, interpreted and compared with the theoretical spectra. The polarizability and hyperpolarizabilities are responsible for higher lipophilicity which leads to the acute aquatic toxicity of the PYR molecule. The UV‐Visible spectra of PYR exhibited the presence of π π* transition between the π‐orbitals of phenoxyphenyl and pyridyl ring. The standard entropy, heat capacity at constant volume and total energy have been computed to assess the toxicity of the compound. Molecular docking revealed the insecticidal potential of PYR owing to the presence of hydrogen bond interactions between PYR and mosquito juvenile hormone binding protein of aedes aegypti. The biophysical study predicts the possible DNA‐PYR interactions and carcinogenic properties of PYR molecule.

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Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies

Cited by 8 publications

References 66 publications

Insight into the role of clathrin‐mediated endocytosis inhibitors in SARS‐CoV‐2 infection

Insight into the role of clathrin‐mediated endocytosis inhibitors in SARS‐CoV‐2 infection

Urease Inhibition and Structure‐Activity Relationship Study of Thiazolidinone‐, Triazole‐, and Benzothiazole‐Based Heterocyclic Derivatives: A Focus Review

Density Functional Theory, Spectroscopic and Receptor Binding Analysis of Pyriproxyfen – A Commercial Insect Growth Regulator

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