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<p><i>Aloe vera (L.)</i> Burm.f. <i>(A. vera)</i> is widely recognized for its medicinal properties, yet the therapeutic potential of its flowers remains underexplored. This study investigates the phytochemical compounds and pharmacological relevance of <i>A. vera</i> flowers to identify novel plant-based therapeutic agents. Phytochemical exploration studies of <i>A.vera</i> were done by subjecting it to Soxhlet extraction process and phytochemical screening was carried out using 18 tests which detected various constituents like alkaloids, flavanoids, terpenoids, saponins, tannins, glycosides, anthraquinones, diterpenes. Zonal inhibition activity of <i>A.vera</i> flower extract showed a very strong antimicrobial activity against <i>Listeria monocytogenes</i>,<i> Salmonella typhi</i>,<i> Escherichia coli</i>,<i> Bacillus subtilis</i>,<i> Staphylococcus aureus. </i>LC-MS was carried out to identify the bioactive compounds present in flower extract. Toxicity and carcinogenicity was confirmed by ADMET profile and screened on the basis of acceptance of Lipinsky, Pfizer, GSK. Golden triangle, Ghose, Veber, Egan, Muegge, QED &amp; NP score. Four phytochemical compounds were shortlisted out of 8 based on the ADMET profile which were subjected to Molecular Docking with the Protein PDB id:108A coupled with Human ACE. Among these, tschimganin demonstrated strong binding energy affinity score (-9.5&#xa0;kcal/mol) and was subjected to Molecular Dynamic simulation, which confirmed the stability of the compound supporting its potential as a lead compound. These findings highlight <i>A. vera</i> flowers as a promising source of bioactive compounds with therapeutic potential. Tschimganin shows strong molecular interaction and stability, suggesting its viability for the development of pharmaceuticals. Other compounds such as seneciphyllin (-9.2&#xa0;kcal/mol) and cianidanol (-8.7&#xa0;kcal/mol) were found to be effective as they exhibited several therapeutic applications, including antioxidant, anti-inflammatory, neuroprotective, anticancer, and neural toxicity prevention properties. These phytochemical bioactive compounds present in <i>A.vera</i> flower such as Tschimganin, 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid, seneciphyllin, cianidanol, are neither present in <i>A. vera</i> leaf nor gel, so this significant/novel finding of the compounds reported paves the way as promising bioactive agents for therapeutic purposes.</p>

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Integrated Phytochemical Exploration Studies and Computational Biology Approaches of Aloe Vera (L.) Burm.f., Flowers Coupled with Human ACE

  • 期刊论文

  • 发表日期：

    2026年1月12日

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  • Omaish S. Alqahtani,
  • Uday M. Muddapur,
  • Tisha Kawad,
  • Aparna Shenvi,
  • Bassam S. M. Al Kazman,
  • Mohammed A. Alshamrani,
  • Ibrahim Ahmed Shaikh,
  • Ibrahim Aljaezi,
  • Adel Aljadaan,
  • Aejaz Abdullatif Khan,
  • Basheerahmed Abdulaziz Mannasaheb,
  • Sunil S. More

摘要

Aloe vera (L.) Burm.f. (A. vera) is widely recognized for its medicinal properties, yet the therapeutic potential of its flowers remains underexplored. This study investigates the phytochemical compounds and pharmacological relevance of A. vera flowers to identify novel plant-based therapeutic agents. Phytochemical exploration studies of A.vera were done by subjecting it to Soxhlet extraction process and phytochemical screening was carried out using 18 tests which detected various constituents like alkaloids, flavanoids, terpenoids, saponins, tannins, glycosides, anthraquinones, diterpenes. Zonal inhibition activity of A.vera flower extract showed a very strong antimicrobial activity against Listeria monocytogenes, Salmonella typhi, Escherichia coli, Bacillus subtilis, Staphylococcus aureus. LC-MS was carried out to identify the bioactive compounds present in flower extract. Toxicity and carcinogenicity was confirmed by ADMET profile and screened on the basis of acceptance of Lipinsky, Pfizer, GSK. Golden triangle, Ghose, Veber, Egan, Muegge, QED & NP score. Four phytochemical compounds were shortlisted out of 8 based on the ADMET profile which were subjected to Molecular Docking with the Protein PDB id:108A coupled with Human ACE. Among these, tschimganin demonstrated strong binding energy affinity score (-9.5 kcal/mol) and was subjected to Molecular Dynamic simulation, which confirmed the stability of the compound supporting its potential as a lead compound. These findings highlight A. vera flowers as a promising source of bioactive compounds with therapeutic potential. Tschimganin shows strong molecular interaction and stability, suggesting its viability for the development of pharmaceuticals. Other compounds such as seneciphyllin (-9.2 kcal/mol) and cianidanol (-8.7 kcal/mol) were found to be effective as they exhibited several therapeutic applications, including antioxidant, anti-inflammatory, neuroprotective, anticancer, and neural toxicity prevention properties. These phytochemical bioactive compounds present in A.vera flower such as Tschimganin, 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid, seneciphyllin, cianidanol, are neither present in A. vera leaf nor gel, so this significant/novel finding of the compounds reported paves the way as promising bioactive agents for therapeutic purposes.