# Comprehensive Computational Study of a Novel Chromene-Trione Derivative Bioagent: Integrated Molecular Docking, Dynamics, Topology, and Quantum Chemical Analysis

## TL;DR

This study explores a new compound, DMDCT, using computational methods to assess its potential as a therapeutic agent due to its stable electronic structure and biological activity.

## Contribution

The novelty lies in the comprehensive computational analysis of DMDCT, integrating molecular docking, dynamics, and quantum chemical methods.

## Key findings

- DMDCT exhibits stable electronic configurations and biologically relevant active sites.
- The compound shows promising vibrational and electronic behaviors for therapeutic applications.
- Second-order perturbation theory revealed stabilization energies from donor–acceptor interactions.

## Abstract

This work thoroughly investigated the compound 4-(2,5-Dimethoxyphenyl)-3,4-dihydrobenzo[g]chromene-2,5,10-trione (DMDCT) using molecular docking, quantum chemical analysis, and vibrational spectroscopy methodology. The medicinal chemistry group has been particularly interested in chromene and benzochromene derivatives due to their wide range of pharmacological actions, including anticancer, antibacterial, anti-inflammatory, antioxidant, antiviral, and neuroprotective capabilities. In this connection, DMDCT has been explored to evaluate its biological, electrical, and structural properties. DFT using the B3LYP functional and 6–31G basis was established to conduct theoretical computations with the Gaussian 09 program. The findings from these computations provide insight into the following topics: NBO interactions, optimal molecular geometry, Mulliken charge distribution, frontier molecular orbitals, and MEP. Second-order perturbation theory has been used to assess stabilization energies arising from donor–acceptor interactions. Furthermore, general features such as chemical hardness, softness, and electronegativity were studied. The results suggest that DMDCT has stable electronic configurations and biologically relevant active sites. This integrated experimental and theoretical study supports the potential of DMDCT as a practical scaffold for future therapeutic applications and contributes valuable information regarding its vibrational and electronic behavior.