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.
Material 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.
Investigation on Electronic Structure, Vibrational Spectra, NBO Analysis, and Molecular Docking Studies of Aflatoxins and Selected Emerging Mycotoxins against Wild-type Androgen Receptor
