Density Functional Theory and Molecular Modeling Studies of New 4 - Aminophenyl Quinazolinone Derivatives as New Anti - Cancer

Abstract

Thirteen (13) 4-aminophenyl quinazolinone compounds underwent molecular docking simulation in order to assess their potential for targeting breast tumors. Chem Draw Professional 16.0 be used to precisely depict the chemical configuration of the compounds. The proposed compounds were tested by the use of GlideTM, (version 5.7, Schrödinger, LLC, New York, NY, 359 2011), for their selectivity towards estrogen receptor alpha. Also with receptors active pocket, each theoretically created chemical displayed excellent binding energies and showed promising activity. The PLP Fitness values for compound 7a and compound 10a with the breast cancer protein ER were (-11.013, -10.959), respectively. Utilizing the Swiss ADME server, in-silico ADME and drug-likeness experiments has been carried out. Findings demonstrated that the majority of the chemicals anticipated to be passively and significantly consumed from the GIT. Additionally, every synthetic chemical met the requirements of the Rule of Five (RO5).