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September 12, 2025Open Access

Insilico Investigation of Terpenoid efficacy on Cannabinoid Receptors using QSAR models and fragment-based Pharmacophore modelling

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Authors

AMAniruddhya MukherjeeKPKhushhali M. Pandey

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Overview

In silico analysis identifies terpenoids as potential cannabinoid receptor-targeted analgesics, suggesting novel pain relief options.

Key Points

  • Molecular docking revealed strong binding affinities for terpenoids γ-Eudesmol and Bisabolol to cannabinoid receptors.
  • QSAR models demonstrated high predictive power (CNR1: r2 = 0.854; CNR2: r2 = 0.798) for therapeutic applications.
  • Molecular dynamics simulations confirmed stable receptor-ligand complexes over 100 ns in silico.
  • ADMET analysis showed both compounds are drug-like, with γ-Eudesmol having better synthetic accessibility.

Cite This Study

Mukherjee et al. (2025) studied this question.

synapsesocial.com/papers/68d44c3d31b076d99fa558e2https://doi.org/10.1101/2025.09.04.674146
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