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  Scopus ID: 21100926589

Computational Analysis on the Structural and Spectroscopic Properties of Natural Compound Curcumin and its Interaction with Nanometric Bacterial Porins

Vandana Kumari, Priyanka Kumari, Amrita Biswas, Saikat Chattopadhyay and Susruta Samanta

Abstract

Natural molecules with biological activities, for example, antibacterial, antioxidant, anti-carcinogenic, and anti-inflammatory properties are an interesting area for study. We have focused on the naturally occurring molecule – curcumin to study its properties and interaction with bacterial proteins. We have employed a hybrid computational approach to study the interactions at a molecular level. The molecular structure of curcumin was optimized using quantum mechanical methods. The validity of the model was verified using a comparative structural analysis of the keto and enol forms of curcumin and by studying the spectra of their relevant structural isomers. Interaction of curcumin with the bacterial porins of the Gram-negative bacteria was studied using molecular docking analysis. The most expressed outer membrane porins of two different classes – OccK and OccD of Pseudomonas aeruginosa were selected as they are the major points of entry for antibiotic molecules to the bacterial cell. We have identified the affinity sites inside the porins. Our study shows that the similarity in the chemical environment inside the porins plays a crucial role in targeted movement of the curcumin molecule.

Published on: December 27, 2023
doi: 10.17756/nwj.2023-s5-069
Citation: Kumari V, Kumari P, Biswas A, Chattopadhyay S, Samanta S. 2023. Computational Analysis on the Structural and Spectroscopic Properties of Natural Compound Curcumin and its Interaction with Nanometric Bacterial Porins. NanoWorld J 9(S5): S396-S402.

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