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<p>Traditionally, the <i>Heliotropium indicum</i> plant has been utilized in indigenous medicine to manage different health issues including asthma, coughs, bronchitis, skin disorders, wounds, and rheumatic pains. The purpose is to measure the comparative characteristics of <i>H. indicum</i> (MEHI) in terms of its pain-relieving properties by in vivo testing on mice and to conduct a quantitative phytochemicals analysis using mass spectrometer to screen out the most active compound through computational investigation. The pain-relieving properties of MEHI were analyzed through the nociceptive model, revealing a 78.80% (<i>p</i> &lt; 0.001) decrease in pain sensitivity at 400&#xa0;mg/kg doses. Apart from writhing response test, MEHI revealed a significant (57.86% inhibition at 400&#xa0;mg/kg dose; <i>p</i> &lt; 0.01) dose-dependent pain-relieving effect in both tail thermal pain sensitivity and formalin-evoked licking behavior test. Furthermore, quantum chemical calculations were conducted for atomic-level replication, orbital characteristics, and electrostatic potential to assess the dependability of the protein-drug complexes. Upon GC-MS analysis of MEHI, sixteen compounds were identified, with the primary components being ester and unsaturated fatty acids, and the results from the in vivo tests revealed significant dose-dependent response in pain relief and resembled those of standard drugs used, indicating a similar pain-relieving mechanism. Besides, molecular docking studies on the identified compounds revealed that 1,2,3,4-tetrahydro-3-(phenylacetamido) quinoline (C15) exhibited strong binding to COX-2, suggesting its potential in managing pain with improved pharmacokinetic and toxicological profiles compared to diclofenac. This study represents the first comprehensive quantum chemical evaluation of the molecular reactivity, atomic charges, thermodynamic properties, and molecular electrostatic potential (MEP) of the compounds identified from MEHI to evaluate their potential as reliable drug candidates. Clinical Trial. The authors confirm that this research is not associated with any clinical trial.</p>

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Computational and Experimental Approaches for Development of Therapeutics Agents against Acute Pain from Heliotropium Indicum L

  • 期刊论文

  • 发表日期：

    2026年1月6日

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  • Mycal Dutta,
  • Md. Sohorab Uddin,
  • Bakul Akter,
  • Saad Ahmed Sami,
  • Kutub Uddin Ahamed,
  • Ummah Tasnim Nisat,
  • Swarupa Kundu,
  • Aninda Kumar Nath,
  • Alaa A. Khojah,
  • Mansour Altayyar,
  • Anike Chakrabarty

摘要

Traditionally, the Heliotropium indicum plant has been utilized in indigenous medicine to manage different health issues including asthma, coughs, bronchitis, skin disorders, wounds, and rheumatic pains. The purpose is to measure the comparative characteristics of H. indicum (MEHI) in terms of its pain-relieving properties by in vivo testing on mice and to conduct a quantitative phytochemicals analysis using mass spectrometer to screen out the most active compound through computational investigation. The pain-relieving properties of MEHI were analyzed through the nociceptive model, revealing a 78.80% (p < 0.001) decrease in pain sensitivity at 400 mg/kg doses. Apart from writhing response test, MEHI revealed a significant (57.86% inhibition at 400 mg/kg dose; p < 0.01) dose-dependent pain-relieving effect in both tail thermal pain sensitivity and formalin-evoked licking behavior test. Furthermore, quantum chemical calculations were conducted for atomic-level replication, orbital characteristics, and electrostatic potential to assess the dependability of the protein-drug complexes. Upon GC-MS analysis of MEHI, sixteen compounds were identified, with the primary components being ester and unsaturated fatty acids, and the results from the in vivo tests revealed significant dose-dependent response in pain relief and resembled those of standard drugs used, indicating a similar pain-relieving mechanism. Besides, molecular docking studies on the identified compounds revealed that 1,2,3,4-tetrahydro-3-(phenylacetamido) quinoline (C15) exhibited strong binding to COX-2, suggesting its potential in managing pain with improved pharmacokinetic and toxicological profiles compared to diclofenac. This study represents the first comprehensive quantum chemical evaluation of the molecular reactivity, atomic charges, thermodynamic properties, and molecular electrostatic potential (MEP) of the compounds identified from MEHI to evaluate their potential as reliable drug candidates. Clinical Trial. The authors confirm that this research is not associated with any clinical trial.