Hebat-Allah S. Abbas on Muck Rack

Hebat-Allah S. Abbas

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Design, synthesis, characterization, pharmacological evaluation and in silico ADMET and molecular docking and dynamics simulations of a novel series of N-substituted pyrazole from chalcone derivatives | Scientific Reports

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By Hend Hafez, Haleema Y. Otaif, Basmah H. Alshammari, Norah S. Alhebshe, Ahmed F. El-Sayed, Reda A. Ammar, Hebat-Allah S. Abbas
| Nature Verified
Abstract A novel series of N-pyrazolyl-thienopyrimidine and pyridopyrimidine hybrids was synthesized and characterized using spectroscopic methods. Compounds 4c, 5c, and 12 exhibited superior antibacterial potency compared to Levofloxacin, with molecular docking revealing strong binding to key bacterial targets (e.g., DNA gyrase, Neuraminidase). In-silico ADMET analysis confirmed favorable drug-like properties and low toxicity for 4c, supported by stable molecular dynamics interactions.
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