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Exploring Quantitative Structure-Activity Relationships (QSARs) for Urea-Based Dual FAAH and sEH Inhibitors
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Author(s): Jaswanthi Padala (Sri Padmavati Mahila University, India), Shaheen Begum (Sri Padmavati Mahila University, India), Bharathi Koganti (Sri Padmavati Mahila University, India)and Arifa Begum S. K. (Bharat Institute of Technology, India)
Copyright: 2022
Volume: 7
Issue: 2
Pages: 17
Source title:
International Journal of Quantitative Structure-Property Relationships (IJQSPR)
DOI: 10.4018/IJQSPR.290013
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Abstract
Several urea-based compounds have been reported as dual inhibitors of Fatty acid amide hydrolase (FAAH) and Soluble epoxide hydrolase (sEH) enzymes which have potential as anti-inflammatory and antinociceptive agents. QSAR studies were performed on the urea analogs to identify the molecular descriptors influencing the FAAH and sEH inhibitory activity using Small Dataset Modeler tool. Molecular descriptors (1D &2D) were computed using PaDEL-Descriptor software. A set of forty-eight compounds was used in the present study. Statistically significant models were derived for both the enzymes [pIC50 (sEH): R2 = 0.797, Q2 = 0.762 and Q2F1 =0.747; pIC50 (FAAH): R2 = 0.642, Q2 = 0.521 and Q2F1 =0.566]. The results of QSAR on the sEH enzyme revealed the contribution of topological charge indices, ionization potential, and the number of nitrogen atoms (naaN) for defining the potency. Polarizability showed a major influence on FAAH inhibition. The predictive ability of the QSAR models was established based on the dual inhibitory potential of some newly designed molecules.
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