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Endoglucanase, also known as carboxymethyl cellulase (CMCase), catalyzes the endo-hydrolysis of β-(1 → 4) glycosidic bonds of the cellulose molecule. Molecular docking studies were conducted to investigate the interaction of phytochemicals with CMCase protein. The calculated binding energies for the apigenin, luteolin, chlorogenic acid, and caffeic acid complexes were − 7.71, − 7.45, − 6.96, and − 5.28 kcal/mol, respectively. Subsequently, the molecular dynamics simulations of these protein-ligand complexes were carried out to assess their stability. The yardsticks of Root Mean Square Deviation (RMSD), Radius of gyration (Rg), Root Mean Square Fluctuation (RMSF), and H-bond revealed that the luteolin complex had the highest stability among all phytochemical complexes. Luteolin had lower RMSD (~ 1.1 nm), average active site RMSF (0.42 nm), Rg (~ 2.60 nm) as compared to apoprotein RMSD (~1.2 nm), average active site RMSF (0.45 nm), Rg (~ 2.65 nm). Among all phytochemicals, Luteolin may potentially interfere with CMCase enzyme activity during enzymatic saccharification.

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Deciphering the Interaction of Phytochemical Molecules with Carboxymethyl Cellulase (CMCase) from Bacillus amyloliquefaciens SS35 Using Molecular Docking and Simulation

  • 会议论文

  • 发表日期：

    2026年

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  • Umesh,
  • Pratibha Kushwaha,
  • Vijayanand Suryakant Moholkar

摘要

Endoglucanase, also known as carboxymethyl cellulase (CMCase), catalyzes the endo-hydrolysis of β-(1 → 4) glycosidic bonds of the cellulose molecule. Molecular docking studies were conducted to investigate the interaction of phytochemicals with CMCase protein. The calculated binding energies for the apigenin, luteolin, chlorogenic acid, and caffeic acid complexes were − 7.71, − 7.45, − 6.96, and − 5.28 kcal/mol, respectively. Subsequently, the molecular dynamics simulations of these protein-ligand complexes were carried out to assess their stability. The yardsticks of Root Mean Square Deviation (RMSD), Radius of gyration (Rg), Root Mean Square Fluctuation (RMSF), and H-bond revealed that the luteolin complex had the highest stability among all phytochemical complexes. Luteolin had lower RMSD (~ 1.1 nm), average active site RMSF (0.42 nm), Rg (~ 2.60 nm) as compared to apoprotein RMSD (~1.2 nm), average active site RMSF (0.45 nm), Rg (~ 2.65 nm). Among all phytochemicals, Luteolin may potentially interfere with CMCase enzyme activity during enzymatic saccharification.