2-Benzylidenebenzofuran-3(2<i>H</i>)-ones as a new class of alkaline phosphatase inhibitors: synthesis, SAR analysis, enzyme inhibitory kinetics and computational studies
Jamshaid Ashraf, Ehsan Ullah Mughal, Reem I. Alsantali, Amina Sadiq, Rabab S. Jassas, Nafeesa Naeem, Zaman Ashraf, Yasir Nazir, Muhammad Naveed Zafar, Amara Mumtaz, Masoud Mirzaei, Satar Saberi, Saleh A. Ahmed
Abstract
a non-competitive pathway. Finally, molecular dynamic (MD) simulations were performed to evaluate the dynamic behavior, stability of the protein-ligand complex, and binding affinity of the compounds, resulting in the identification of compound 20 as a potential inhibitor of AP. Accordingly, excellent correlation was observed between the experimental and theoretical results. The pharmacological studies revealed that the synthesized analogs 1-22 obey Lipinski's rule. The assessment of the ADMET parameters showed that these compounds possess considerable lead-like characteristics with low toxicity and can serve as templates in drug design.