FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY STUDIES OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF PRODIGIOSIN AS A CANCER DRUG
Abstract:
Prodigiosin is a natural red pigment produced by various bacterial species and has shown promising anti-cancer properties. Understanding the structural and electronic properties of prodigiosin is crucial for elucidating its mechanism of action and designing more effective cancer drugs. In this study, we employ first-principles density functional theory (DFT) calculations to investigate the structural and electronic properties of prodigiosin.
Using DFT calculations, we optimize the molecular structure of prodigiosin and analyze its electronic band structure, density of states, and charge distribution. Our results reveal the fundamental structural features of prodigiosin, including bond lengths, bond angles, and torsional angles. Additionally, we investigate the electronic properties of prodigiosin, such as its highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, which are important indicators of its reactivity and potential for electron transfer processes.
Furthermore, we explore the interactions between prodigiosin and cancer-related biomolecules, such as DNA and proteins, using computational docking techniques. This analysis provides insights into the binding affinities and modes of interaction between prodigiosin and its molecular targets, shedding light on its potential as a cancer drug. By considering the electronic properties and structural characteristics of prodigiosin, we aim to gain a comprehensive understanding of its anticancer activity and propose strategies for enhancing its therapeutic efficacy.
Our first-principles DFT study contributes to the growing body of knowledge on prodigiosin as a potential cancer drug. The results obtained from this computational investigation will aid in the rational design and optimization of prodigiosin-based compounds with improved pharmacological properties. Moreover, our findings may facilitate the development of novel treatment strategies for cancer by targeting specific molecular pathways and interactions involved in tumor growth and progression.
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