Sulfamethoxazole: Molecular docking and crystal structure prediction

Arputharaj, David Stephen; Rajasekaran, Meenashi; Nidhin, Pallipurath Veleelath

doi:10.1016/j.rechem.2022.100716

Cited by 3 publications

(2 citation statements)

References 22 publications

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“…Notably, derivatives 1b, 1d, 2b, and 2d exhibit strong inhibition of DHPS, displaying binding a nities higher than the standard drugs and aligning with the reported experimental antimicrobial activity. 31,32 These derivatives have the potential to serve as improved antimicrobial agents. In general, compounds 1a to 1f exhibit slight low binding a nity compared to 2a to 2f, which can be attributed to the structural differences in the sulfonamide derivatives.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

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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“…Sulfonamides, the earliest chemically synthesized antibiotic compounds dating back to the 1930s, have gained signifcant prominence worldwide, with over 5000 commonly utilized derivatives [1]. Tese antibiotics work similarly to para-aminobenzoic acid (PABA) by targeting the enzyme 6-hydroxymethyl-7,8-dihydropteroate synthase (DHPS), which is a critical component of the folate synthesis pathway [2,3]. Sulphanilamide, the frst sulfonamide antibiotic, was initially synthesized in 1906 and later employed in the late 1930s as an antimicrobial agent [4].…”

Section: Introductionmentioning

confidence: 99%

Research Progress in HIV and Mycobacterium tuberculosis Inhibitors Containing Sulfonamide Moiety

Salubi

2023

Journal of Chemistry

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Numerous studies have reported significant results regarding the efficacy of sulfonamides against Mycobacterium tuberculosis and various HIV strains. This scientific paper provides an overview of the progress made over a decade of sulfonamides against HIV-1 and mycobacteria and its development against extremely drug-resistant (XDR) and multidrug-resistant strains. The reviewed study offers novel insights into the structural design and structure-activity relationship (SAR) of sulfonamides that are effective and less toxic in combating HIV, Mycobacterium tuberculosis, and multidrug resistance.

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ZIF-8 templated mesoporous triazine covalent-organic polymer for adsorptive removal of sulfonamides from water

Ahmed,

Yoon,

Jhung

2024

Chemical Engineering Journal

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Sulfamethoxazole: Molecular docking and crystal structure prediction

Cited by 3 publications

References 22 publications

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

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

Research Progress in HIV and Mycobacterium tuberculosis Inhibitors Containing Sulfonamide Moiety

ZIF-8 templated mesoporous triazine covalent-organic polymer for adsorptive removal of sulfonamides from water

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