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<p>For a virus to persist, it must undergo mutations. Viruses change with their environment to multiply quickly from one host to another. Researchers design chemical compounds that can destroy the virus using computer simulations. A series of twelve novel heterocyclic thiazolidinone derivatives (<b>4a-l</b>) were synthesized upon reaction of aromatic aldehyde (vanillin) with an equimolar quantity of different substituted of aromatic amine (2-phenyl-ethylamine) in the presence of twice the molar amount of mercaptoacetic acid. The titled compounds were characterized by IR, <sup>1</sup>H, <sup>13</sup>C NMR and MS spectral analysis. Molecular docking analysis was performed with target protein using the AutoDock Vina software. The new compounds of 2-(4-hydroxy-3-methoxyphenyl)-3-phenethyl-thiazolidin-4-one and their derivatives showing better activity than Efavirenz, binding energy for standard drug was − 8.3&#xa0;kcal/mol while binding energy for all compounds (<b>4a-l</b>) were found to be good, ranging from − 10.54 to -9.07&#xa0;kcal/mol. Further, Protox-2, SwissADME and pcKSM servers were used for ADME and toxicity profiling. In DFT analysis, using B3LYP/6-311G basis levels we predicted the optimized structure and molecular electrostatic potential surface of top hit compound. The stability of the studied compound with target protein was investigated during molecular dynamics analysis at 100ns. DFT calculations suggested that studied compounds showed the lowest gap energy and were chemically reactive.</p>

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Design, Synthesis, Characterization, and in Silico studies of Thiazolidinone derivatives with enhanced binding affinity to Efavirenz

  • 期刊论文

  • 发表日期：

    2025年12月22日

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  • Fatma Mohamed A. Abid,
  • Aso Hameed Hasan,
  • Sonam Shakya,
  • Murugesan Sankaranarayanan,
  • Syazwani Itri Amran,
  • Joazaizulfazli Jamalis

摘要

For a virus to persist, it must undergo mutations. Viruses change with their environment to multiply quickly from one host to another. Researchers design chemical compounds that can destroy the virus using computer simulations. A series of twelve novel heterocyclic thiazolidinone derivatives (4a-l) were synthesized upon reaction of aromatic aldehyde (vanillin) with an equimolar quantity of different substituted of aromatic amine (2-phenyl-ethylamine) in the presence of twice the molar amount of mercaptoacetic acid. The titled compounds were characterized by IR, 1H, 13C NMR and MS spectral analysis. Molecular docking analysis was performed with target protein using the AutoDock Vina software. The new compounds of 2-(4-hydroxy-3-methoxyphenyl)-3-phenethyl-thiazolidin-4-one and their derivatives showing better activity than Efavirenz, binding energy for standard drug was − 8.3 kcal/mol while binding energy for all compounds (4a-l) were found to be good, ranging from − 10.54 to -9.07 kcal/mol. Further, Protox-2, SwissADME and pcKSM servers were used for ADME and toxicity profiling. In DFT analysis, using B3LYP/6-311G basis levels we predicted the optimized structure and molecular electrostatic potential surface of top hit compound. The stability of the studied compound with target protein was investigated during molecular dynamics analysis at 100ns. DFT calculations suggested that studied compounds showed the lowest gap energy and were chemically reactive.