Carbonic Anhydrases (CA) is one of the important isozymes in human’s body which responsible in catalyzing reaction involving carbon dioxide which is important for acid–base balance, electrolyte secretion, carbon dioxide and ion transport. However, they have been often associated with assorted human diseases through abnormal levels of these enzymes. Several indoles derivatives have been found to possess considerable inhibitory activities against Carbonic Anhydrases due to the presence of N-H group as well as the halogen substituents, which contributing to a ligand’s interaction with important residues like zinc and amino acids. Therefore, this research is conducted to discover further classes of potential Carbonic Anhydrase inhibitors in order to develop new compounds with distinct inhibition profiles as compared to the known molecules. Bisindole compounds have been derived from this research and characterized using spectroscopy analysis. In addition, preliminary study by using computational method of density functional theory (DFT) and docking analysis showed the chemical properties of the compounds as well as good binding-interactions between the ligand and its target receptor (Carbonic Anhydrase II). Computational tools like Auto-Dock and DFT offer the advantage of delivering new drug candidates more quickly and at a lower cost. The use of bioinformatics in medicinal chemistry increases the chance of success in many stages of the drug discovery process. Therefore, it is a good practice to be implemented in the chemistry and medicinal field in order to perform an effective synthetic process leading to a promising result. Thus, this in silico approach showed that the synthesized bisindole derivatives act as good Carbonic Anhydrase II inhibitors.

<i>In silico</i> approach on designing bisindole derivatives as carbonic anhydrase II inhibitor

2019 Spring National Meeting

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In silico approach on designing bisindole derivatives as carbonic anhydrase II inhibitor