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Computational Analysis of Novel Piperazine Derivatives with 4TRJ Protein along with ADMET Studies

Author : Chukka Ajay Kumar, Kosuru Sai Srinivas, Badduri Sathwika, Boddu Ramya Rani, Gade Anantha Lakshmi, Chinthapalli Venkanna Babu and Dr. JN Suresh Kumar

Abstract :

In this study novel piperazine derivatives were designed. Piperazine is a vital organic scaffold that consists of a six-membered ring containing two nitrogen atoms at opposite positions in the ring and also posse's four carbon atoms. Designed derivative compounds against Enoyl-ACP reductase (4TRJ) molecular docking stimulation was carrier out with MCULE and insilico ADMET prediction procedures. The results of docking study revealed that the binding profile for designed compounds was found significant interactions with 4TRJ when with isoniazid, Thiocarlide, Megazole. The scope of the synthesized derivatives of novel pipe4erazine derivatives need for evaluation of various pharmacological studies to bring potentially active molecules. Molecular docking is used to find the best matching between two molecules i.e. target and ligand. In this procedure we can use enoyl-ACP reductase as a protein. This Protein help to catalyze the last step of elongation cycle in fatty acid synthesis. It is a key enzyme of type II fatty acid synthesis (FAS) system. ADMET properties of a compound deal with the absorption, distribution, metabolism, excretion and toxicity in and through the human body. ADMET which constitutes the pharmacokinetic profile of drug molecule is very essential in evaluating the pharmacodynamic activities. In ADMET studies we have used SWISS ADME and ADMETSAR prediction tools.

Keywords :

Piperazine derivatives, Molecular docking, 4TRJ, isoniazid, thiocarlide, megazole, ADMET prediction, MUCLE