TITLE:
In-Silico Identification of Anticancer Compounds; Ligand-Based Pharmacophore Approach against EGFR Involved in Breast Cancer
AUTHORS:
Irum Khalid, Tassadaq Hussain Jafar, Ahsanullah Unar, Rabia Rasool, Ayesha Sahar, Hamid Rashid
KEYWORDS:
EGFR, Breast Cancer, Lead Compound, Pharmacophore Modeling, HBA, HBD, Aromatic Ring, Pharmacophore Triangle, Molecular Docking
JOURNAL NAME:
Advances in Breast Cancer Research,
Vol.10 No.3,
July
29,
2021
ABSTRACT: Objective: Breast cancer is a public health challenge on a global scale that is
caused by environmental or genetic factors. Breast cancer is affecting both
males and females, but there is still a lack of effective drugs with improved
potency and admissibility against breast cancer as many of the breast cancer
drugs have severe side effects. Methods: The docking approach has been
used to find a new compound for breast
cancer with more efficacy and tolerance and with lesser side effects. A
ligand-based pharmacophore approach has been generated for 39 anticancer
compounds with significance for the development of new drugs. Result: Through docking, the approach found new lead compounds for breast
cancer. The proposed pharmacophore model in this study contains two HBAs and
one HYD, one
hydrophobic domain and two Aromatic rings and the estimated distance range is minimum
to maximum of derived pharmacophore
features. Conclusion: Based on
this research, it is proposed that these two lead compounds may be able to be
used against EGFR in breast cancer. New compounds can be identified based on
common features in the Pharmacophore model. 3D pharmacophore triangle could be
used for further studies because this pharmacophore has better merging and in
the future for more studies can suggest the same distance range of pharmacophore features as this pharmacophore.