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<p>With several diseases screening resistance to recent therapies, the search for new anti-inflammatory and antifungal drugs is attracting extensive attention. Thiazole compound has been determined as helpful evidence in such platforms. Conversely, an exhaustive interpretation of the structural requirements for improved biological activity is largely required; support research is required before the wide range of thiazole derivatives as anti-inflammatory and antifungal agents might be recognized. Herein, commercially available CPDMT was successfully designed and synthesized as an anti-inflammatory agent. Molecular optimization parameters and complete vibrational assignments have been computed by utilizing the Gaussian 09&#xa0;W program suite of quantum chemical approaches. The comparisons were performed between the experimental FT-IR/Raman and UV-vis spectra, respectively. Isotropic chemical signals in the <sup>13</sup>C and <sup>1</sup>H NMR spectra were reported experimentally and well matched to those simulated using GIAO codes. HOMO-LUMO energies suggested that CPDMT has good chemical reactivity and is more polarized, which is compatible with the strongest anti-inflammatory activity effect. The further molecular characteristics of atomic charges, optical property, strong stabilization energies and H-bonding interactions were determined using quantum computations. The pictorial representations of ELF, LOL and NCI-RDG were also reported. The in-silico analyses of ADMET and bioavailability predictions showed probable pharmacokinetic activities of CPDMT molecule, allowing toward the drug scores and rule of 5. Finally, the process of CPDMT ligand against anti-inflammatory activity was screened and used by means of a docking analysis. To explore biomolecular stability of the title ligand, molecular dynamics simulation was used to estimate the RMSD, RMSF, Rg and total energy interactions with 4ZBR protein for 100 ns duration. A bovine serum albumin (BSA) approach was performed to explore anti-inflammatory activity. In additional, in vitro analysis of the cytotoxicity of CPDMT against HCT-116, HepG2 and MCF-7 cell lines and comparing percentage of inhibitions with standard Diclofenac drug and some reported thiazole compounds. These findings can suggest significant assistance for designing novel anti-inflammatory CPDMT inhibitors in thefuture.</p>

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Synthesis, theoretical, spectroscopic profiles, topological and structure based biological activities of 2-[3-(4-chlorophenyl)]-5-(4-(isopropyl)phenyl)-4,5-dihydro-1 H-pyrazol-1-yl-4- (4-methylphenyl)-1,3-thiazole as a newly synthesis of anti-inflammatory agent

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月9日

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  • S. Babiyana,
  • V. Balachandran,
  • N. Thirughanasambantham,
  • A. Viji,
  • B. Narayana,
  • Vinutha V. Salian

摘要

With several diseases screening resistance to recent therapies, the search for new anti-inflammatory and antifungal drugs is attracting extensive attention. Thiazole compound has been determined as helpful evidence in such platforms. Conversely, an exhaustive interpretation of the structural requirements for improved biological activity is largely required; support research is required before the wide range of thiazole derivatives as anti-inflammatory and antifungal agents might be recognized. Herein, commercially available CPDMT was successfully designed and synthesized as an anti-inflammatory agent. Molecular optimization parameters and complete vibrational assignments have been computed by utilizing the Gaussian 09 W program suite of quantum chemical approaches. The comparisons were performed between the experimental FT-IR/Raman and UV-vis spectra, respectively. Isotropic chemical signals in the 13C and 1H NMR spectra were reported experimentally and well matched to those simulated using GIAO codes. HOMO-LUMO energies suggested that CPDMT has good chemical reactivity and is more polarized, which is compatible with the strongest anti-inflammatory activity effect. The further molecular characteristics of atomic charges, optical property, strong stabilization energies and H-bonding interactions were determined using quantum computations. The pictorial representations of ELF, LOL and NCI-RDG were also reported. The in-silico analyses of ADMET and bioavailability predictions showed probable pharmacokinetic activities of CPDMT molecule, allowing toward the drug scores and rule of 5. Finally, the process of CPDMT ligand against anti-inflammatory activity was screened and used by means of a docking analysis. To explore biomolecular stability of the title ligand, molecular dynamics simulation was used to estimate the RMSD, RMSF, Rg and total energy interactions with 4ZBR protein for 100 ns duration. A bovine serum albumin (BSA) approach was performed to explore anti-inflammatory activity. In additional, in vitro analysis of the cytotoxicity of CPDMT against HCT-116, HepG2 and MCF-7 cell lines and comparing percentage of inhibitions with standard Diclofenac drug and some reported thiazole compounds. These findings can suggest significant assistance for designing novel anti-inflammatory CPDMT inhibitors in thefuture.