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In-silico Identification of Potential Inhibitors of Human Dihydrouridine Synthase 2 for Cancer Therapy

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Title In-silico Identification of Potential Inhibitors of Human Dihydrouridine Synthase 2 for Cancer Therapy
 
Creator Chandra, Anshuman
Devi, Kanika
Othayoth, Jithesh
Goel, Vijay Kumar
 
Subject In-silico identification
Dihydrouridine
tRNA-dihydrouridine synthase (hDus2) enzyme
DFT
 
Description 789-792
The formation of dihydrouridine from uridine substrate is catalysed by the human tRNA-dihydrouridine synthase
(hDus2) enzyme. The abundance of dihydrouridine, possibly accumulated due to the aberrant function of hDus2, is linked
with carcinogenesis. In this study, we focused on hDus2 enzyme, in hopes of discovering novel molecule with affinity for its
tRNA binding site. Using the computational method, we performed virtual screening of a natural compound library
(NPACT) with Autodock Vina, followed by validation using Smina and Idock. The top hits ZINC08219592,
ZINC44387960, and ZINC95098958 were further investigated for their ADME properties to assess their potential as drug
candidates. Additionally, the electronic structure properties of the lead molecules were investigated using Density
Functional Theory (DFT). Our findings suggest that the identified natural molecules may act as potential hDus2 binders,
opening new possibilities for the development of targeted anticancer drugs. This study provides a foundation for further
research and the potential advancement of cancer therapeutics targeting on hDus2.
 
Date 2023-09-21T05:37:19Z
2023-09-21T05:37:19Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62561
https://doi.org/10.56042/ijpap.v61i9.3495
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]