DOCKING STUDIES OF SUBSTITUTED CHROMAN ANALOGS AT ESTROGEN RECEPTOR


Pinki Rawat, Saurabh Manaswita Verma

Abstract


Objective: The objective of the present study is to perform the molecular docking studies of some newly designed chroman analogs on estrogen
receptor (ER) (PDB: 1YIM) by Glide v5.0.
Methods: The docking studies of designed chroman analogs were performed on the active site of ER (PDB: 1YIM) for anti-breast cancer activity using
Schrodinger Glide v5.0. Absorption, distribution, metabolism, excretion properties of all designed compounds were also calculated by Qik Prop v3. 0.
Results: Among all compounds, compound 38 showed highest docking score (−8.17) in the series. Docking scores were compared with standard
drugs tamoxifene (−11.08) and anastrazole (−7.86). All compounds were found to be within expectable range for percent human oral absorption,
octanol/water partition coefficient (QP log Po/w), brain/blood partition coefficient (QP log BB), total solvent accessible surface area, and rule of five
predicted by Qikprop.
Conclusion: Most of the compounds in the series showed good molecular docking score on the ER (PDB: 1YIM). Compound 38 (−8.16) exhibited
better docking score than standard drug anastrazole (−7.86). Most of the pharmacokinetic properties conducted by Qikprop were found to be within
the permissible range.
Keywords: Chroman, Docking, Estrogen receptor, Lipinski’s rule of five.


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About this article

Title

DOCKING STUDIES OF SUBSTITUTED CHROMAN ANALOGS AT ESTROGEN RECEPTOR

Date

01-11-2015

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 8 Issue 6 (November - December) 2015 Page: 88-92

Print ISSN

0974-2441

Online ISSN

2455-3891

Authors & Affiliations

Pinki Rawat
Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology, Mesra, Ranchi-835215, Jharkhand, India
India

Saurabh Manaswita Verma


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