Abstract
Molecular docking investigation of cytotoxic phenanthrene derivatives
Highlights
Polycyclic compounds based on aromatic hydrocarbons are considered attractive targets for synthesizing medicinal units since they exhibit favorable properties such as stability and ease of synthesis and possess high biological responses, anticancer activity [1]
Our previous experimental work indicated that the presence of ester functionality in phenanthrene derivatives D-1 and D-2 leads to potent cytotoxicity against the Caco-2 cell line
This protein is involved in sending signals inside cells that are involved in directing cell growth and is found to be a significant target in both types of studied cancers
Summary
Polycyclic compounds based on aromatic hydrocarbons are considered attractive targets for synthesizing medicinal units since they exhibit favorable properties such as stability and ease of synthesis and possess high biological responses, anticancer activity [1]. Many researchers around the world have become interested in the preparation and development of new cytotoxic molecules [2,3,4]. Guédouar and co-workers [2] worked on the synthesis of a fairly large number of new phenanthrene skeletons, using a simple procedure, with the aim of preparing promising active compounds for the development of anticancer agents. They prepared a variety of tricyclic compounds by modifying the central structure of phenanthrene. Before performing the molecular docking, the studied molecules were optimized using the density functional theory (DFT) method. The geometry optimization in the gas phases was carried out using the Gaussian 09 suite of programs [11]
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