Vanilloid and isovanilloid analogues as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases

Lee, Jeeyeon; Kang, Sang Uk; Kim, Su Yeon; Kim, Sung Eun; Jo, Yeong Joon; Kim, Sung Hoon

doi:10.1016/s0960-894x(01)00096-8

Cited by 23 publications

(5 citation statements)

References 4 publications

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“…Three compounds of the prepared library are inhibitors for E. coli MetRS [ 54 , 55 , 56 , 63 , 64 ]. These compounds along with the natural substrate were used to prepare a 3D pharmacophore model within MOE [ 28 ].…”

Section: Resultsmentioning

confidence: 99%

“…Staphylococcus aureus [61] Staphylococcus aureus [61] Staphylococcus aureus [61] Staphylococcus aureus [61] Staphylococcus aureus [61] Staphylococcus aureus [61] Staphylococcus aureus [62] Escherichia coli [63] Escherichia coli [64] Escherichia coli [65] Trypanosoma Brucei [66] Staphylococcus aureus [61] Pharmaceuticals 2023, 16, x FOR PEER REVIEW 17 of 25…”

Section: Staphylococcus Aureus [53]mentioning

confidence: 99%

“…Clostridium difficile [67] Trypanosoma Brucei [68] Clostridium difficile [67] Clostridium difficile [67] Trypanosoma Brucei [68] Trypanosoma Brucei [69] Trypanosoma Brucei [70] 2.8. Pharmacophore-Based Virtual Screening Three compounds of the prepared library are inhibitors for E. coli MetRS [54][55][56]63,64]. These compounds along with the natural substrate were used to prepare a 3D pharmacophore model within MOE [28].…”

Section: Staphylococcus Aureus [53]mentioning

confidence: 99%

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Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation

Elbaramawi,

Eissa,

Noureldin

et al. 2023

Pharmaceuticals

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Currently, the treatment of Proteus mirabilis infections is considered to be complicated as the organism has become resistant to numerous antibiotic classes. Therefore, new inhibitors should be developed, targeting bacterial molecular functions. Methionine tRNA synthetase (MetRS), a member of the aminoacyl-tRNA synthetase family, is essential for protein biosynthesis offering a promising target for novel antibiotics discovery. In the context of computer-aided drug design (CADD), the current research presents the construction and analysis of a comparative homology model for P. mirabilis MetRS, enabling development of novel inhibitors with greater selectivity. Molecular Operating Environment (MOE) software was used to build a homology model for P. mirabilis MetRS using Escherichia coli MetRS as a template. The model was evaluated, and the active site of the target protein predicted from its sequence using conservation analysis. Molecular dynamic simulations were performed to evaluate the stability of the modeled protein structure. In order to evaluate the predicted active site interactions, methionine (the natural substrate of MetRS) and several inhibitors of bacterial MetRS were docked into the constructed model using MOE. After validation of the model, pharmacophore-based virtual screening for a systemically prepared dataset of compounds was performed to prove the feasibility of the proposed model, identifying possible parent compounds for further development of MetRS inhibitors against P. mirabilis.

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Section: Resultsmentioning

confidence: 99%

Section: Staphylococcus Aureus [53]mentioning

confidence: 99%

Section: Staphylococcus Aureus [53]mentioning

confidence: 99%

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Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation

Elbaramawi,

Eissa,

Noureldin

et al. 2023

Pharmaceuticals

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“…The difficulties faced when trying to design a pharmacophore can be clustered into two categories. DiscoTech, and Gasp (Tripos, Inc.) are also pharmacophore generating softwares which have also shown winning tales [60][61][62]. The second difficulty is the fact that a logical pharmacophore has to include some unique effects that take place in actual binding which generally are not understood by means of a straightforward comparative analysis of the ligands [57].…”

Section: Pharmacophoresmentioning

confidence: 99%

Cheminformatics in Anti-Infective Agents Discovery

Sardari¹,

M²

2007

MRMC

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The existing chemical data such as those created by high throughput screening (HTS), structure-activity relationship (SAR) studies are converted into information as a result of storage and registration. Accessibility, manipulation, and data mining of such information make up the knowledge for drug development. Cheminformatics, exploiting the combination of chemical structural knowledge, biological screening, and data mining approaches is used to guide drug discovery and development and would assist by integrating complex series of rational selection of designed compounds with drug-like properties, building smarter focused libraries. This paper presents cheminformatics approaches and tools for designing and data mining of chemical databases and information. Many examples of success in lead identification and optimization in the area of anti-infective therapy have been discussed.

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“…One of the synthetic methods towards the aaAMP derivatives involves replacement of the high-energy mixed anhydride acylphosphate bond with the more stable and non-hydrolyzable bioisosteres [2]. For example, alkylphosphate [3], ester [4,5], hydroxamate [5], N-hydroxysulfamide [6], sulfamide [6,7], β-ketophosphonate [8], sulfamate [6,9], and sulfonamide [10] linkers have been used for that purpose.…”

mentioning

confidence: 99%

(S)-N-(N-(((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)sulfamoyl)-5-oxopyrrolidine-2-carboxamide

Khaybullin

Liang

2015

Molbank

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Vanilloid and isovanilloid analogues as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases

Cited by 23 publications

References 4 publications

Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation

Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation

Cheminformatics in Anti-Infective Agents Discovery

(S)-N-(N-(((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)sulfamoyl)-5-oxopyrrolidine-2-carboxamide

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