A Study on Venlafaxine HCL with Dendrimer, DNA, RNA and BSA, Silver Nanoparticles: Spectral and Molecular Docking Methods

Abstract

The absorption, emission, and molecular docking characteristics of venlafaxine hydrochloride (VF) were investigated in the presence of various biomolecular systems (PAMAM-OH dendrimers, DNA, RNA, BSA) and silver nanoparticles (AgNPs). Upon interaction with these biomolecules, the characteristic absorption and emission maxima of VF were significantly quenched or completely diminished. The negative calculated values of the free energies suggest that the binding processes between VF and the biomolecules are spontaneous. VF exhibited stronger binding affinity to DNA in the ground state, whereas its interaction with RNA was more pronounced in the excited state. The binding mechanisms were predominantly governed by intercalative interactions, van der Waals forces, and hydrogen bonding. The addition of VF-biomolecule complexes to AgNPs resulted in either red or blue shifts in the optical spectra, reflecting changes in the electronic environment and binding dynamics. Molecular docking studies revealed specific interactions between the nitrogen, oxygen, and hydrogen atoms of VF and the biomolecular targets. Additionally, VF demonstrated potential anticancer activity through strong binding affinities with EGFR protein targets, specifically 1r51 and 2oh4, supporting its relevance in cancer therapeutics.