Azoles containing naphthalene with activity against Gram-positive bacteria:<i>in vitro</i>studies and<i>in silico</i>predictions for flavohemoglobin inhibition

Sarı, Suat; Sabuncuoğlu, Suna; Aslan, Ebru Koçak; Avci, Ahmet; Kart, Didem; Özdemi̇r, Zeynep; Acar, Mustafa F; Sayoğlu, Burcu; Alagöz, Mehmet Abdullah; Karakurt, Arzu; Dalkara, Sevim

doi:10.1080/07391102.2021.1940285

Cited by 7 publications

(8 citation statements)

References 38 publications

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“…[13] Azole derivatives with naphthalene were reported as a promising candidate to develop antibacterial against S. aureus. [14] Structure-based virtual screening, MD simulation, MM/GBSA, and quantum mechanics/molecular mechanics (QM/MM) study revealed that Lumacaftor, Dihydroergocornine, and Olaparib are the potent molecules against FemX of S. aureus. [15] Novel synthesized pleuromutillin derivatives exhibiting 3,4-dihydropyrimidin and pyrimidine moieties showed ED 50 = 16.14 mg/ kg.…”

Section: Introductionmentioning

confidence: 99%

“…Hybrid virtual screening and experimental work revealed that 2‐(2‐amino‐3‐chlorobenzoylamino)‐benzoic acid has potency to inhibit sortase A of S. aureus [13] . Azole derivatives with naphthalene were reported as a promising candidate to develop antibacterial against S. aureus [14] . Structure‐based virtual screening, MD simulation, MM/GBSA, and quantum mechanics/molecular mechanics (QM/MM) study revealed that Lumacaftor, Dihydroergocornine, and Olaparib are the potent molecules against FemX of S. aureus [15] .…”

Section: Introductionmentioning

confidence: 99%

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Screening and Identification of Natural Product‐Like Compounds as Potential Antibacterial Agents Targeting FemC of Staphylococcus aureus: An in‐Silico Approach

Dalal

Kumari

2022

ChemistrySelect

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FemC is a methicillin resistance factor and regulates the synthesis of peptidoglycan in Staphylococcus aureus. Here, a set of natural product‐like compounds from Enamine and Selleckchem databases were screened at the active site of validated FemC model. Molecules that had interactions and good binding energies with protein were filtered by pharmacokinetic and ADMET properties. Molecular docking and molecular dynamics (MD) analysis displayed the identified molecules had stable and static interactions with FemC to form stable FemC‐inhibitor(s) complexes. Molecular Mechanics/Poisson‐Boltzmann Surface Area (MMPBSA) confirmed that identified molecules interacted with S15, M16, S17, R31, R43, Q47, K48, and R49 of FemC and resulted in the formation of lower energy complexes. The current study, hereby, reported the four (S4958 Glycocholic acid, SP‐146, Hupehenine, and Limonin) potent natural product‐like compounds that are required to be validated and may be further utilized to develop novel scaffolds for antimicrobials against S. aureus.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Screening and Identification of Natural Product‐Like Compounds as Potential Antibacterial Agents Targeting FemC of Staphylococcus aureus: An in‐Silico Approach

Dalal

Kumari

2022

ChemistrySelect

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“…[13] Sari et al reported highly potent 1-(1H-imidazol-1-yl)-2-(2-naphthyl)ethanone oxime ethers against Enterococcus faecalis and S. aureus. [14] Scheme 1. Synthesis of Spectral and analytical data confirmed the structure and purity of the title compounds.…”

Section: Chemistrymentioning

confidence: 99%

“…Sari et al. reported highly potent 1‐(1 H ‐imidazol‐1‐yl)‐2‐(2‐naphthyl)ethanone oxime ethers against Enterococcus faecalis and S. aureus [14] …”

Section: Introductionmentioning

confidence: 99%

Design, Synthesis, and Molecular Modeling of New and Safe Azole Oxime Esters with Promising Antifungal Activity

Yurtoğlu,

Sari,

Kart

et al. 2023

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Fungal infections have become a major public health issue with dramatically increasing morbidity, mortality and cost of hospitalization. Azole antifungals are first‐in‐line medications against most types of mycoses and azoles having an oxime moiety, although not extensively investigated, were reported to have great antifungal potential, as well as, activity against Gram‐positive bacteria. In the current study, a new series of 2‐(1H‐imidazol‐1‐yl)‐1‐phenylethanone oxime esters (5 a–l) were synthesized and tested for their antimicrobial activities. The sorbic acid ester (5 c) was found to be highly promising against Candida albicans and Candida parapsilosis (MIC=4 μg/ml). In addition, 5 c was not toxic to the healthy murine fibroblast. Molecular modelling suggested that the compounds were druglike, orally available, not substrates of efflux pumps, and probably acted through fungal CYP51 inhibition, which is the major action mechanism of azole antifungals.

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“… 7 The flavohemoglobin is a nitric oxide dioxygenase that used for oxidation of nitric oxide to nitrate. 8 The function of flavohemoglobin is pivotal for the bacterial survival by protecting bacteria from nitrosative stress. 9 Thus, flavoHB enzyme has been selected as therapeutic target for identification of antibacterial drug candidates.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization,in silicomolecular docking, and antibacterial activities of some new nitrogen-heterocyclic analogues based on ap-phenolic unit

et al. 2022

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Azoles containing naphthalene with activity against Gram-positive bacteria:in vitrostudies andin silicopredictions for flavohemoglobin inhibition

Cited by 7 publications

References 38 publications

Screening and Identification of Natural Product‐Like Compounds as Potential Antibacterial Agents Targeting FemC of Staphylococcus aureus: An in‐Silico Approach

Screening and Identification of Natural Product‐Like Compounds as Potential Antibacterial Agents Targeting FemC of Staphylococcus aureus: An in‐Silico Approach

Design, Synthesis, and Molecular Modeling of New and Safe Azole Oxime Esters with Promising Antifungal Activity

Synthesis, characterization,in silicomolecular docking, and antibacterial activities of some new nitrogen-heterocyclic analogues based on ap-phenolic unit

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