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In Silico Molecular Docking, Synthesis of 4-(4-benzoylaminophenoxy) Phenol Derivatives as Androgen Receptor Antagonists

[ Vol. 22 , Issue. 5 ]


Ramakrishnan Elancheran*, Senthamaraikannan Kabilan*, Jibon Kotoky, Muthiah Ramanathan and Atanu Bhattacharjee   Pages 307 - 316 ( 10 )


Aim and Objective: To study the structural difference, optimization, molecular docking and development of new benzoyl amino phenoxy phenol derivatives as anti-prostate cancer agents.

Materials and Methods: Strategies towards the identification of novel benzoyl amino phenoxy phenol (BAPP), molecular docking was performed with the designed Androgen Receptor (AR) blockers. Pharmacophore-based studies revealed that the nitro- or cyano-substituted anilide groups have influenced the activity profiles of non-steroidal AR antagonists, followed by the molecular docking studies with five AR receptors. Molecular docking studies were carried out using Maestro from Schrödinger. Absorption, Distribution, Metabolism, and Excretion (ADME) properties of the BAPP derivatives were evaluated for the predictive bioavailability/drug-likeness. These studies supported vital information for designing new anti-prostate cancer agents.

Results and Discussion: There are 125 compounds were screened and best fit compounds (12 entries) were well-synthesized in good to excellent yields and anticancer activities were evaluated. The compounds, 6i showed the highest activities of this series (14.65 ± 1.35 µM).

Conclusion: The present approach is simple and efficient for the synthesis of BAPP derivatives and the observed IC50 values of BAPPs were in good agreement with the glide scores obtained from the molecular docking. We, further, intend to carry out in vitro and in vivo AR binding studies for the active compounds.


Androgen receptor, prostate cancer, AR antagonist, molecular docking, Benzoyl amino phenoxy phenol, antiprostate cancer agents.


Drug Discovery Lab, Department of Chemistry, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, Drug Discovery Lab, Department of Chemistry, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, Drug Discovery Laboratory, Life Sciences Division, Institute of Advanced Study in Science and Technology, Guwahati 781035, Assam, Department of Pharmacology, PSG College of Pharmacy, Coimbatore 641 004, Tamil Nadu, Computational Biology Laboratory, Department of Biotechnology & Bioinformatics, North Eastern Hill University, Shillong

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