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Receptor‐ligand‐pharmacophore generation based on the complex structure of NEP‐sacubitrilat. (A) The complex structure of NEP‐sacubitrilat (PDB ID: 5JMY). The NEP is presented in ribbon (colored in gray); sacubitrilat is shown in spheres (colored in orange). (B) Generated pharmacophore features and structure of the NEP‐sacubitrilat. The interactive residues of NEP are shown as sticks (white) and labeled. The sacubitrilat is presented in balls‐and‐sticks (orange). (C) Features at a specific distance correspond to the pharmacophore model Phar‐A3D2R1 . Pharmacophore features are color‐coded as follows: Hydrogen‐bond acceptor, green; hydrogen‐bond donor, magenta; ring aromatic feature, orange.

Journal: Chemical Biology & Drug Design

Article Title: Pharmacophore‐Based Identification and Molecular Characterization of Potent Neprilysin Inhibitors: Biochemical and Therapeutic Implications for Cardiovascular Diseases

doi: 10.1111/cbdd.70247

Figure Lengend Snippet: Receptor‐ligand‐pharmacophore generation based on the complex structure of NEP‐sacubitrilat. (A) The complex structure of NEP‐sacubitrilat (PDB ID: 5JMY). The NEP is presented in ribbon (colored in gray); sacubitrilat is shown in spheres (colored in orange). (B) Generated pharmacophore features and structure of the NEP‐sacubitrilat. The interactive residues of NEP are shown as sticks (white) and labeled. The sacubitrilat is presented in balls‐and‐sticks (orange). (C) Features at a specific distance correspond to the pharmacophore model Phar‐A3D2R1 . Pharmacophore features are color‐coded as follows: Hydrogen‐bond acceptor, green; hydrogen‐bond donor, magenta; ring aromatic feature, orange.

Article Snippet: The modeling process was conducted with the receptor‐ligand pharmacophore generation module in Discovery Studio 2021 (Accelrys Software Inc., San Diego, CA, USA).

Techniques: Generated, Labeling

Pharmacophore‐based inhibitor screening. The results of ligand pharmacophore ( Phar‐A3D2R1 ) mapping of top 10 hits screened from TCM database.

Journal: Chemical Biology & Drug Design

Article Title: Pharmacophore‐Based Identification and Molecular Characterization of Potent Neprilysin Inhibitors: Biochemical and Therapeutic Implications for Cardiovascular Diseases

doi: 10.1111/cbdd.70247

Figure Lengend Snippet: Pharmacophore‐based inhibitor screening. The results of ligand pharmacophore ( Phar‐A3D2R1 ) mapping of top 10 hits screened from TCM database.

Article Snippet: The modeling process was conducted with the receptor‐ligand pharmacophore generation module in Discovery Studio 2021 (Accelrys Software Inc., San Diego, CA, USA).

Techniques: