In Silico and Docking Studies of Novel Isatin Derivatives for Anti-Inflammatory Activity

Author(s): M. Chaitanya and K. Swathi*

Abstract: In the present work, some new isatin derivatives are planned to synthesise based on the results of in silico studies. These compounds are designed from substituted isatins and p-dimethyl amino benzaldehyde. In the first step substituted isatins treated with Hydrazine hydrate to get substituted isatin-3-hydrazones. In the next step isatin-3-hydrazone treated with P-Dimethyl amino benzaldehyde to form new Isatin derivatives. All these isatin derivatives have been investigated for their anti-inflammatory activity using molecular Docking studies. The molecular Docking studies were carried out into the active site COX-2 enzyme (PDB ID: 5F19). Among all the newly synthesised derivatives, 5,6 Dichloro substituted compound (IIIe) showed good docking score and best binding energy. So, this shows the promising anti-inflammatory activity. Among other compounds IIId, IIIh,III,III shows moderate activity. Based on these in silico and docking study results we planned to synthesise the compounds having anti-inflammatory activity.

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