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<p class="Default"><span>A combined study of quantum chemical calculation and molecular docking of some hydantoin and thiohydantoin related compounds</span></p><br />

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Title Statement <p class="Default"><span>A combined study of quantum chemical calculation and molecular docking of some hydantoin and thiohydantoin related compounds</span></p><br />
 
Added Entry - Uncontrolled Name Das, Mukta ; Department of Chemistry, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh
Liton, M Abul Kashem; Department of Chemistry, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh
 
Uncontrolled Index Term hAR, PCa, molecular docking, binding affinity, frontier orbital gap
 
Summary, etc. <p class="Default" style="text-align: justify;"><span>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 demonstrate 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.</span></p><br />
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-10-21 16:51:33
 
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http://op.niscair.res.in/index.php/IJC/article/view/67209
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 10 (2022): Indian Journal of Chemistry-(IJC)
 
Language Note en