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Computational studies and in silico evaluation of Cd (II) and Zn (II) complexes revealing their anti-cancer trait

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Title Computational studies and in silico evaluation of Cd (II) and Zn (II) complexes revealing their anti-cancer trait
 
Creator Nagaraju, Maithra
Das, Arijit
Debnath, Paresh
Sundaramurthy, Chethan Burudeghatta
Lokanath, Neratur Krishnappagowda
 
Subject Cd(II) and Zn(II) complexes
Computational studies
DFT
Molecular docking studies
Anti-cancer mannerism
 
Description 945-958
Computational studies offer to explore mechanistic aspects of molecular interactions with the potential to deliver
practical strategies and enable rational in silico drug design. New powerful cancer drugs are crucial, as evidenced by the
prevalence of extensively and multi-drug-resistant tuberculosis. This research work describes the use of DFT for the
optimization of zinc and cadmium metal complexes. FMO distribution and its based electronic properties, and electrostatic
potential have been studied. According to ADMET analysis, every substance is safe for biological use and non-carcinogenic.
Both complexes have been docked to human-GTPase-K-Ras protein to determine binding ability and modes. The stability of
protein-drug complexes has been probed through MD simulations, focusing on the most tightly bound complex. The Zncomplex
is more thermodynamically stable compared to Cd-complex. Good ligand binding interaction with the receptor
protein has been identified through molecular docking analysis mainly because of non-bonding interactions. Finally, these
results might help develop a novel anti-cancer agent.
 
Date 2024-10-23T10:23:42Z
2024-10-23T10:23:42Z
2024-10
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64742
https://doi.org/10.56042/ijc.v63i10.10916
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(10) [October 2024]