Exploring the pharmacological potential of 2-phenyl-2,3-dihydroquinazolin-4(1H)-one: An integrated experimental and computational study

The growing need for novel therapeutic agents to combat BRCA1-related breast cancer and hemoglobinopathies-related diseases necessitates the exploration of innovative compounds. This comprehensive study investigates the pharmacological properties and therapeutic potential of 2-phenyl-2,3-dihydroquinazolin-4(1H)-one (2PDQ), a novel compound with a unique quinazolinone scaffold. A combination of experimental and computational methods was employed to characterize 2PDQ's molecular structure and behaviour. Experimental techniques included sample preparation, vibrational analysis using FTIR, and NMR spectroscopy. Computational simulations, such as Density Functional Theory (DFT), Potential Energy Surface (PES) and wave function analysis, provided insights into 2PDQ's electronic transitions and charge transport characteristics. Additionally, Fukui function analysis revealed 2PDQ's reactivity and electrophilic/nucleophilic behaviour. Molecular docking studies of BRCA1 and hemoglobin subunit alpha demonstrated 2PDQ's potential binding sites and interactions, with a high binding affinity of -15.78 kcal/mol for BRCA1. ADMET predictions suggested favorable pharmacokinetic properties, indicating therapeutic applications for BRCA1, BRCT, and hemoglobinopathies-related diseases. Furthermore, Ramachandran plot analysis validated the stability of the protein-ligand complexes. Notably, 2PDQ's unique characteristics include its high binding affinity, favorable ADMET properties, and stable protein-ligand complexes, making it a promising lead compound. Our findings highlight 2PDQ's potential as a lead compound, warranting further research into its biological activities and therapeutic potential for treating BRCA1-related breast cancer and hemoglobinopathies-related diseases.