Computational Analysis of N-ferrocenylmethyl-N-phenylbenzohydrazide: Molecular Docking and Dynamic Stability with BSA

Yahia Bekkar; Zahra  Saada; Aida  Benine

Authors

Yahia Bekkar 1Laboratory of Valorization and Technology of Sahara Resources (VTRS), Faculty of exact Sciences, Department of Chemistry, University of El Oued
Zahra Saada VPRS Laboratory, Faculty of Mathematics and Matter Sciences, University of Ouargla. 30000, Ouargla, Algeria
Aida Benine VTRS Laboratory, Faculty of exact Sciences, University of El Oued, 39000, El Oued, Algeria

Abstract

This study provides a comprehensive computational analysis of N-ferrocenylmethyl-N-phenylbenzohydrazide (FHD) as a potential bioactive compound by employing density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations. DFT calculations, including frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses, reveal the electronic structure and reactive regions of FHD. Reduced density gradient (RDG) analysis highlights weak intermolecular interactions, confirming molecular stability. Molecular docking studies show strong binding of FHD to bovine serum albumin (BSA, PDB ID: 6QS9), with a binding energy comparable to the anti-inflammatory drug diclofenac (DIF). MD simulations demonstrate that the 6QS9-FHD complex exhibits superior stability over 100 ns, lower root mean square deviation (RMSD), and consistent compactness compared to 6QS9-DIF. Radius of gyration (Rg) and solvent-accessible surface area (SASA) analyses further confirm the stability of the FHD complex. These findings suggest FHD’s potential as a candidate for anti-inflammatory applications.

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Computational Analysis of N-ferrocenylmethyl-N-phenylbenzohydrazide: Molecular Docking and Dynamic Stability with BSA

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