E ISSN: 2583-049X
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International Journal of Advanced Multidisciplinary Research and Studies

Volume 2, Issue 6, 2022

Design, in Silico Screening and Synthesis of Novel Pyrimidine Derivatives as Tyrosine Kinase Inhibitors



Author(s): G Sravanthi, K Harini Reddy, K Anusha Reddy, K Alekhya, Vasudha Bakshi, Niveditha Nakka, Dr. Narender Boggula

Abstract:

In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Molecular docking is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site. Molecular docking is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site. The present aim of the research is to design, in silico screening and synthesis of novel pyrimidine derivatives as tyrosine kinase inhibitors. The designing of all the scheme and molecules done in Chemdraw Ultra 12.0. The NTK acid, derivatives (3a-d) were studied for their molecular properties by various software’s and revealed that designed molecules are safer, non-toxic and drug like. Results revealed that all the ligands (3a-d) exhibited greater affinity than NTK acid for 3CS9. Out of these, compounds 3b and 3a has shown significant binding affinities -10.74 and -10.25 respectively. Based on the present research results, the designed molecules can be further studied for its biological activity.


Keywords: Tyrosine Kinase Inhibitors, Molecular Docking, In Silico Screening, NTK Acid, Pyrimidine

Pages: 864-870

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