Novel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities

Dekir, Ali; Berredjem, Malika; Benzaid, Chahrazed; Djouad, Seif‐Eddine; Iqbal, Nasır; Laichi, Yacine; Bachari, Khaldoun; Bhat, Ajmal R.; Bouzina, Abdeslem; Aissaoui, Mohamed; Bouchareb, Fouzia

doi:10.1080/07391102.2022.2148751

Cited by 3 publications

(2 citation statements)

References 60 publications

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“…The agar well diffusion method was used [18]. The compounds were tested at a concentration of 5 mg/mL against bacterial and fungal strains.…”

Section: Antimicrobial Activitymentioning

confidence: 99%

Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

Bahadi,

Berredjem,

Benzaid

et al. 2023

Journal of Molecular Structure

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“…The agar well diffusion method was used [18]. The compounds were tested at a concentration of 5 mg/mL against bacterial and fungal strains.…”

Section: Antimicrobial Activitymentioning

confidence: 99%

Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

Bahadi,

Berredjem,

Benzaid

et al. 2023

Journal of Molecular Structure

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“…Importantly, no apparent distinction in activity was observed between Gram-positive and Gram-negative bacteria. 22 Sulfonyl derivatives derived from amino acids and benzenesulfonyl chloride have exhibited potent antibacterial activity, surpassing that of conventional drugs such as penicillin. 23 Furthermore, the synthesized compounds exhibited compelling and enhanced antimicrobial activity in comparison to the reference drugs, with minimum inhibitory concentration (MIC) values ranging from 3.9 to 31.3 µg/mL against a range of Gram-positive and Gram-negative bacteria.…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking Investigation and Pharmacokinetic Properties Prediction of Some Benzimidazole Analogues as Dihydropteroate Synthase (DHPS) Inhibitors

Salubi

2023

Preprint

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Recent research has established the classification of benzimidazole as a privileged structure owing to its strong binding affinity to protein receptors and diverse enzymes. Extensive investigations have consistently shown the antimicrobial potential of benzimidazole derivatives against a wide range of microbial strains. In order to gain a deeper understanding of the relationship between structural modifications and the antibacterial effectiveness of sulfonamide compounds, we have developed targeted derivatives with subtle alterations in the aromatic ring of sulfonamides and the substituent groups. Furthermore, we present the results of molecular docking analyses, ADMET properties, and drug-likeness assessment to evaluate the potential of these compounds to interact with dihydropteroate synthase, a key enzyme involved in bacterial growth. The compounds exhibited a favourable binding affinity, ranging from 7.1 to 7.9 kcal/mol, which surpasses that of the standard drugs sulfamethazine and sulfamethoxazole, with binding affinities of 5.9 and 6.1 kcal/mol, respectively. Furthermore, these compounds demonstrated good oral bioavailability and exhibited favourable drug-like properties.

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X-ray crystallographic study, molecular docking, molecular dynamics and DFT/ADMET analyses of carboxylsulfamides

Dekir

Berredjem

Rachedi

et al. 2023

Journal of Molecular Structure

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Novel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities

Cited by 3 publications

References 60 publications

Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

Molecular Docking Investigation and Pharmacokinetic Properties Prediction of Some Benzimidazole Analogues as Dihydropteroate Synthase (DHPS) Inhibitors

X-ray crystallographic study, molecular docking, molecular dynamics and DFT/ADMET analyses of carboxylsulfamides

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