氟比洛芬
对接(动物)
酰胺
体外
组合化学
化学
立体化学
计算化学
药理学
生物化学
医学
护理部
作者
Aftab Alam,- Zainab,Ahmed A. Elhenawy,Najeeb Ur Rehman,Mohammad Shahidul Islam,Kholood A. Dahlous,Faiz Talab,Syed Adnan Alı Shah,Mumtaz Ali,Manzoor Ahmad
标识
DOI:10.1002/slct.202401296
摘要
Abstract This research is based on the synthesis, characterization and in vitro α‐glucosidase inhibitory activity of fourteen amides ( 2 a – 2 n ) of flurbiprofen drug. Seven compounds in the series displayed potent inhibitory activity having IC 50 values (IC 50 =5.67±0.89 μM) to (IC 50 =17.87±2.39 μM) in comparison with acarbose standard (IC 50 =875.75±1.24 μM). The FMO of 2 a – 2 n molecules was quantified by the DFT assay. The promising value for energygap explained the higher poteny agannist α‐glucosidase. MEP provides the insights into the distribution of electrostatic potential on the molecular surface of 2 a – 2 n , showing that C=O group has the highest negative potential. The AIM investigation revealed minimal hydrogen bond energy and non‐covalent interactions. This suggests that these molecules may have limited hydrogen bonding and non‐covalent interactions, which could be relevant to their chemical behavior. Molecular docking and (MEP) showed the C=O group, with its high negative potential, is a key in recognizing the catalytic non‐polar regions of enzymes, such as TYR72, GLU277, and ARG442. Similarly, the hydrophobic regions of investigated compounds play a significant role in identifying essential amino acids like ASP352 and ARG442, which are vital for the ligand's proper orientation and subsequent biological activity.
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