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<p>Diabetic peripheral neuropathy is a devasting microvascular complication that is associated with chronic pain. Currently transient receptor potential vanilloid 1 (TRPV1), serotonin transporter (SERT) and voltage gated calcium channel (VGCC) are considered as potential targets for neuropathic pain management. The present study investigated the interactions of terpinolene with pain targets by molecular docking and simulation studies. The structure and physicochemical properties of terpinolene were obtained from the PubChem, SwissADME and pkCSM databases respectively. The crystallographic structures of the molecular targets retrieved from PDB database (5IS0, 6AWO and 7MIY) were used for docking analysis using Schrodinger software. Docking studies revealed that terpinolene docks well with pain targets related to neuropathy. Molecular dynamics (MD) simulations of protein-ligand complexes were carried out using CABS-flex V2.0 and the iMOD server. These tools were used to assess the root-mean-square fluctuations (RMSFs) and the stability of the protein structures, respectively. The findings indicated that the docked models exhibited greater flexibility and stability with terpinolene. Thus, terpinolene can be considered as a potential drug in the management of pain associated with diabetic peripheral neuropathy.</p>

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Studies on the role of Terpinolene a monoterpene on neuropathic pain: an in Silico and molecular dynamic approach

  • 期刊论文

  • 发表日期：

    2025年11月14日

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  • Sarumathi Ravishankar,
  • Sankaranarayanan Chandrasekaran,
  • Mohammed Jalaludeen Abdulkadhar

摘要

Diabetic peripheral neuropathy is a devasting microvascular complication that is associated with chronic pain. Currently transient receptor potential vanilloid 1 (TRPV1), serotonin transporter (SERT) and voltage gated calcium channel (VGCC) are considered as potential targets for neuropathic pain management. The present study investigated the interactions of terpinolene with pain targets by molecular docking and simulation studies. The structure and physicochemical properties of terpinolene were obtained from the PubChem, SwissADME and pkCSM databases respectively. The crystallographic structures of the molecular targets retrieved from PDB database (5IS0, 6AWO and 7MIY) were used for docking analysis using Schrodinger software. Docking studies revealed that terpinolene docks well with pain targets related to neuropathy. Molecular dynamics (MD) simulations of protein-ligand complexes were carried out using CABS-flex V2.0 and the iMOD server. These tools were used to assess the root-mean-square fluctuations (RMSFs) and the stability of the protein structures, respectively. The findings indicated that the docked models exhibited greater flexibility and stability with terpinolene. Thus, terpinolene can be considered as a potential drug in the management of pain associated with diabetic peripheral neuropathy.