Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

Elangovan, N.; Sankar Ganesan, T.; Vignesh, R.; Alomar, Suliman Yousef; S., Sowrirajan; Chandrasekar, S.; Kalanthoden, Abdul Nasar; Nawaz, Asad

doi:10.1016/j.molliq.2023.123334

Cited by 9 publications

(1 citation statement)

References 82 publications

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“…It is seen that inhibition of DNA primases can alter the DNA replication step and prevent prokaryotic cell division, while the very low sequence homology of mammalian DNA primase with prokaryotic DNA primase makes it a highly druggable target. [30,31] Furthermore, theoretical studies from Agrawal et al have shown that pyrimidine-based analogs bearing hydrophobic, hydrogen bond donation/accepting groups and pyrimidine-like rings could exhibit prominent primase inhibition by binding to the RNAP sites. However, the same pyrimidine scaffold bearing heavier functional groups was found to be inactive.…”

Section: Molecular Docking Studymentioning

confidence: 99%

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

Shivangi,

Das,

Mal

et al. 2024

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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

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Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Elangovan,

Sowrirajan,

Arumugam

et al. 2024

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A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1,7,7‐trimethylbicyclo [2.2.1] heptan‐2‐ylidene) amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor and sulfadiazine. The synthesized Schiff‐base was characterized by FT‐IR, 1H and 13C NMR spectroscopic analyses. The HOMO, LUMO, MEP, chemical reactivity parameters, and NBO were calculated using the WB97XD/cc‐pVDZ basis set. For better understanding, the electronic absorption and emission of the compound were recorded using UV‐Vis and fluorescence spectra. Molecular docking simulations were investigated between ligand (compound) and target protein. The computational results correlate well with observed values. The frontier molecular orbital energy gap (3.78 eV) revealed that the studied molecule has higher polarizability and chemical reactivity with lower kinetic stability. In addition, compound showed the highest binding score −5.72 kcal/mol, which was confirmed by a molecular docking simulation.

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Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

Borikhonov,

Berdimurodov,

Kholikov

et al. 2024

J Mol Model

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Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

Cited by 9 publications

References 82 publications

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

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

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

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Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

Cited by 9 publications

References 82 publications

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

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

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

Contact Info

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