Water dynamics on the structural properties of some NSAID's with leucine in the picosecond region using time domain spectroscopy

• Published in: Journal of biomolecular structure & dynamics 2024, Vol.42 (23), p.12900-12917
• Main Authors: Alwaleedy, Suad, Kabara, Komal B., Karale, Ravikant R., Kamble, Savita, Al-Hamdani, Saeed, Kumbharkhane, Ashok C., Sarode, Arvind V.
• Format: Article
• Language: English
• Subjects: Aceclofenac; Anti-Inflammatory Agents, Non-Steroidal - chemistry; Anti-Inflammatory Agents, Non-Steroidal - pharmacology; Diclofenac; Diclofenac - analogs & derivatives; Diclofenac - chemistry; dielectric relaxation; leucine; Leucine - analogs & derivatives; Leucine - chemistry; Molecular Dynamics Simulation; Spectrum Analysis; thermodynamic parameter; Thermodynamics; time domain reflectometry; Water - chemistry
• ISSN: 0739-1102; 1538-0254; 1538-0254
• DOI: 10.1080/07391102.2023.2273987

Concentration-dependent dielectric response for non-steroidal anti-inflammatory drugs (NSAIDs): Aceclofenac (ACF) and Diclofenac (DCF) in the aqueous leucine solution have been reported at different concentrations and temperatures (298.15 K to 283.15 K). The time domain reflectometry technique in the frequency region of 1 GHz to 30 GHz was used for the present study. Complex permittivity (ε*), static dielectric constant (ε), dielectric relaxation time (τ), dipole moment (μ) and Kirkwood correlation factor (g) have been calculated and discussed in terms of the molecular interaction of water and the used drugs. To give more insights into the structural dynamics of drug-induced amino acids, the study includes molar enthalpy of activation (ΔH), entropy of activation (ΔS), and free energy of activation (ΔF). The overall study concludes that the drug (DCF) having a potent inhibitor of cyclooxygenase found a higher static dielectric constant (ε 0 ) than that of the drug (ACF) having more carbon (C), hydrogen (H), and oxygen (O) in the chain, which is more efficient in controlling pain. Communicated by Ramaswamy H. Sarma