A combined study of quantum chemical calculation and molecular docking of some hydantoin and thiohydantoin related compounds
NOPR - NISCAIR Online Periodicals Repository
View Archive InfoField | Value | |
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]
|
|