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<p>Gaucher’s disease (GD) is an autorecessive, rare lysosomal storage disorder caused by a deficiency of the glucocerebrosidase enzyme that leads to the accumulation of glucocerebroside within macrophages. Bioactive compounds from <i>Tecoma stans</i> flowers and their application as alternative medicinal drugs for treating Gaucher’s disease via computational methods. HR LC‒MS analyses revealed 17 phytochemicals in the methanol extract of <i>T. stans</i> flowers (METSF). Drug-likeness was performed, and 12 compounds that passed LRO5 and were subjected to molecular docking studies on acid-beta-glucosidase (PDB: 2V3E) identified gerberinol, nigakilactone B, and dioncophylline C as interesting candidates with considerable binding affinities and diverse interaction profiles. MM/PB(GB)SA analysis of the docking conformations further supported the excellent binding characteristics of gerberinol (GER) and nigakilactone B (NIG). The per-residue energy decomposition analysis revealed the critical roles of the important residues TYR A:313, PHE A:246, and GLU A:340 in improving the stability of the ligand‒protein complexes. Using ADME/T, the lead ligands were subjected to pharmacokinetic property and toxicity profile determination. The molecular dynamics results revealed that the GER system had a binding energy of -48.36 ± 1.508&#xa0;kJ/mol, whereas the NIG system had a binding energy of -54.375 ± 4.092&#xa0;kJ/mol. This study highlights the potential of <i>T. stans</i>-derived compounds as alternative therapeutic agents for the treatment of GD and highlights the role of computational methods in drug discovery. Additional in vitro and in vivo studies are needed to evaluate their efficacy.</p>

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In-Silico Evaluation of Bioactive Compounds from Tecoma stans (L.) Juss. ex Kunth Flowers for Acid-β-Glucosidase Inhibition in Gaucher’s Disease

  • 期刊论文

  • 发表日期：

    2025年3月26日

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  • D. S. N. B. K. Prasanth,
  • Praveen Kumar Pasala,
  • Pappuraj Nithiya,
  • Deepak A. Yaraguppi,
  • Ponnana Sowjanya,
  • Nerusu Bala Sai,
  • Banka Hari Naga Sai Surya

摘要

Gaucher’s disease (GD) is an autorecessive, rare lysosomal storage disorder caused by a deficiency of the glucocerebrosidase enzyme that leads to the accumulation of glucocerebroside within macrophages. Bioactive compounds from Tecoma stans flowers and their application as alternative medicinal drugs for treating Gaucher’s disease via computational methods. HR LC‒MS analyses revealed 17 phytochemicals in the methanol extract of T. stans flowers (METSF). Drug-likeness was performed, and 12 compounds that passed LRO5 and were subjected to molecular docking studies on acid-beta-glucosidase (PDB: 2V3E) identified gerberinol, nigakilactone B, and dioncophylline C as interesting candidates with considerable binding affinities and diverse interaction profiles. MM/PB(GB)SA analysis of the docking conformations further supported the excellent binding characteristics of gerberinol (GER) and nigakilactone B (NIG). The per-residue energy decomposition analysis revealed the critical roles of the important residues TYR A:313, PHE A:246, and GLU A:340 in improving the stability of the ligand‒protein complexes. Using ADME/T, the lead ligands were subjected to pharmacokinetic property and toxicity profile determination. The molecular dynamics results revealed that the GER system had a binding energy of -48.36 ± 1.508 kJ/mol, whereas the NIG system had a binding energy of -54.375 ± 4.092 kJ/mol. This study highlights the potential of T. stans-derived compounds as alternative therapeutic agents for the treatment of GD and highlights the role of computational methods in drug discovery. Additional in vitro and in vivo studies are needed to evaluate their efficacy.