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Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method

Author(s):

Kaushik Sarkar, Subhajit Sarkar and Rajesh Kumar Das*   Pages 1 - 20 ( 20 )

Abstract:


Background: Aurora kinases (AKs) belong to serine/threonine kinase family, play a crucial role in regulating the cell cycle. Therefore, AKs are the hopeful target for anticancer therapies and these finding have appreciated researchers to rigorous hunting of small molecule aurora kinase inhibitors, not only for research articles but also use as therapeutic agent.

Objective: The present study helps us to identify and screen best phytochemicals as potent inhibitors against AKs. These potent inhibitors are coming from various substitution of rosmarinic acid (RA).

Methods: In this paper, we choose different tested derivative compounds for designing anticancer drugs by substituting various functional groups of standard drug RA. In silico studies were carried out, in an effort to appreciate better drug candidature of some of these derivative compounds. This study wasperformed on 56 derived compounds of standard RA. DFT study was done using UB3LYP/6-311G++G(d,p) basis set to study HOMO-LUMO energies, dipole moments, using Gaussian16 suite. Some of the derived parameters, like ionization potential, electron affinity, softness-hardness, chemical potential and electrophilicity index were noted. Docking study was performed with AKs inhibiting receptor using AutoDock 4.2. ADME prediction was done with preADMET web tool. Molecular descriptor properties were predicted with molinspiration and OSIRIS property explorer.

Results:Out of 56 derivatives, 11 have passed all the rules of drug candidature, to serve as best AKs inhibitor, in a theoretical manner.

Conclusions:This study should be supported a new proposal to explore future studies with these 11 compounds against cancer.

Keywords:

Aurora kinase inhibitor, Rosmarinic acid, Molecular docking, DFT, HOMO-LUMO, ADME prediction, Molecular descriptor properties.

Affiliation:

Department of Chemistry, University of North Bengal, Darjeeling, West Bengal, 734013, Department of Chemistry, University of North Bengal, Darjeeling, West Bengal, 734013, Department of Chemistry, University of North Bengal, Darjeeling, West Bengal, 734013



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