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A combined study of quantum chemical calculation and molecular docking of some hydantoin and thiohydantoin related compounds

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Title A combined study of quantum chemical calculation and molecular docking of some hydantoin and thiohydantoin related compounds
 
Creator Das, Mukta
Liton, M Abul Kashem
 
Subject hAR
PCa
Molecular docking
Binding affinity
Frontier orbital gap
 
Description 1103-1112
The various classes of hydantoin and thiohydantoin compounds, many of which have extensive biological activities, have
been intensively investigated in recent years. The quantum chemical properties and the molecular docking of a set of seven
hydantoin and thiohydantoin related heterocyclic compounds containing cyclic urea and thiourea nuclei have been studied
here. Dipole moment, frontier orbital gap, absolute hardness, and total energy of these compounds have been investigated.
These compounds have been subsequently docked against the ligand-binding domain of the human androgen receptor
(hAR). Molecular docking against the human androgen receptor demonstrates the variation in ligand binding affinity and
show that TRP751, ARG752, GLU681, ASN756, and ALA748 amino acids play a critical role in ligand binding. According
to molecular docking studies, L2 exhibits the best binding affinity of -8.3 kcal/mol with AR. Therefore, our studies suggest
that the compound (L2) may be a promising candidate for further evaluation for PCa prevention or management.
 
Date 2022-10-21T04:49:04Z
2022-10-21T04:49:04Z
2022-10
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60719
https://doi.org/10.56042/ijc.v61i10.67209
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(10) [Oct 2022]