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Adipocyte fatty-acid binding protein (A-FABP) plays a central role in many aspects of metabolic diseases. It is an important target in drug design for treatment of FABP-related diseases. In this study, molecular dynamics (MD) simulations followed by calculations of molecular mechanics generalized Born surface area (MM-GBSA) and principal components analysis (PCA) were implemented to decipher molecular mechanism correlating with binding of inhibitors 57Q, 57P and L96 to A-FABP. The results show that van der Waals interactions are the leading factors to control associations of 57Q, 57P, and L96 with A-FABP, which reveals an energetic basis for designing of clinically available inhibitors towards A-FABP. The information from PCA and cross-correlation analysis rationally unveils that inhibitor bindings affect conformational changes of A-FABP and change relative movements between residues. Decomposition of binding affinity into contributions of individual residues not only detects hot spots of inhibitor/A-FABP binding but also shows that polar interactions of the positively charged residue Arg126 with three inhibitors provide a significant contribution for stabilization of the inhibitor/A-FABP bindings. Furthermore, the binding strength of L96 to residues Ser55, Phe57 and Lys58 are stronger than that of inhibitors 57Q and 57P to these residues. [ABSTRACT FROM AUTHOR]

A novel ultra-wideband (UWB) bandpass filter (BPF) with triple notched bands is presented in this paper. The basic UWB BPF is realized by a Y-shaped multi-mode resona-tor. In order to reject the interfered signals, a novel dual-mode stepped impedance resonator is embedded to introduce dual notched bands at 5.85/8.13 GHz. Due to the asymmetrical coupling structure, another notched band centered at 7.12 GHz is implemented as well. Analysis of the filter has been done with classical even- and odd-mode methods. For verifi-cation, two sample filters have been simulated, fabricated, and measured. Good agreement is found between the simulations and measurements. The implementation area of the pro-posed filter is 14.7 × 10.1 mm². [ABSTRACT FROM AUTHOR]