Computational investigation of molecular structure, spectral analysis, PES study and molecular docking studies of 4-(butan-2-ylideneamino) benzenesulfonamide

Elangovan, N.; Sowrirajan, S.; Arumugam, Natarajan; Almansour, Abdulrahman I.; Altaf, Mohammad; Viswanathan, Vijayan; Mahalingam, Sakkarapalayam M.

doi:10.1016/j.molstruc.2023.137054

Cited by 3 publications

(1 citation statement)

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“…[32] Using these earlier optimized empirical parameters and considering the better adsorption, distribution, metabolism, and excretion (ADME) properties of small molecules that are needed for designing novel inhibitors toward E. coli premises, molecular docking studies of all the synthesized compounds were performed against the co-crystallized structure of RNAP domain of E. coli (PDB: 1DDE). [33,34] Using the site C catalytic residue, Arg 155 (druggable target), molecular docking studies of the synthesized compounds were done. We noticed a considerable binding free energy ranging from (À 4.8-5.4) Kcal/ mol for all the tested compounds, Table S22, SI.…”

Section: Molecular Docking Studymentioning

confidence: 99%

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Shivangi,

Das,

Mal

et al. 2024

ChemistrySelect

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Bromouracil derivatives are synthesized using an environmentally acceptable bromination protocol involving NaBr as a promoter. A minimum of 1.5 equivalent NaBr was required to reach the maximum yield. The reactions were conducted in an acidic medium in the presence of H2O2 under ambient conditions. We successfully synthesized ten novel 5‐bromouracil derivatives available in our laboratory and characterized them using various spectroscopic methods such as 1H‐NMR, 13C‐NMR, and SC‐XRD. All the derivatives are screened for anti‐bacterial activities against gram‐positive and gram‐negative bacteria. In particular, compounds 5‐bromo‐4‐chloro‐6‐methylpyrimidin‐2‐amine and 5‐bromo‐6‐chloropyrimidine‐2,4‐diamine exhibited prominent antibacterial activity against gram‐negative E. coli with IC50 values of ~9.8 and ~5.7 μg/mL. The structural‐activity relationship revealed that the presence of the −NH2 group in both the bromo derivatives affirms improving activity. Molecular docking studies also supported the experimental result and showed good binding energy of −4.4 (2 a) and −4.8 (2 b) kcal/mol against E. coli primase.

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Section: Molecular Docking Studymentioning

confidence: 99%

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Shivangi,

Das,

Mal

et al. 2024

ChemistrySelect

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Sulfamethoxazole-derived Schiff bases: Synthesis, characterization, biological activities, molecular docking, DFT, and ADME studies

Wajid,

Uzair,

Muhammad

et al. 2024

Journal of Molecular Structure

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Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2

Kerkour,

Moumeni,

El houda Rabhi

et al. 2024

Journal of Molecular Structure

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Computational investigation of molecular structure, spectral analysis, PES study and molecular docking studies of 4-(butan-2-ylideneamino) benzenesulfonamide

Cited by 3 publications

References 49 publications

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Sulfamethoxazole-derived Schiff bases: Synthesis, characterization, biological activities, molecular docking, DFT, and ADME studies

Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2

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Computational investigation of molecular structure, spectral analysis, PES study and molecular docking studies of 4-(butan-2-ylideneamino) benzenesulfonamide

Cited by 3 publications

References 49 publications

Synthesis and Biofunctional Properties of NaBr/H2O2‐Induced Brominated Uracil Derivatives

Synthesis and Biofunctional Properties of NaBr/H2O2‐Induced Brominated Uracil Derivatives

Sulfamethoxazole-derived Schiff bases: Synthesis, characterization, biological activities, molecular docking, DFT, and ADME studies

Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2

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Product

Resources

About

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives