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Virtual screening has been considered as a standard approach for lead discovery of protein-targeted small molecules. With the platform established at Beijing Computing Center (www.vslead.com or http://106.120.216.65), which can screen over one million small molecules per day, based on the structures (PDB ID: 3Q6X, 1HVB, 1XX2) downloaded from PDB database, and chemical library downloaded from ZINC database, docking with software autodock-vina, after one-by-one manually evaluation for top 100 hits according to the score, 5 hits have been selected for biological activity test. Two hits have been identified significant biological activity against Staphylococcus aureus, and may be considered as potential drug candidates. Further Pharmacodynamics will be investigated. Our result may lead to new small molecule drug against antibiotic-resistant bacteria.

A.1HVB&Bcc_2                                 B.1HVB&Bcc_1                            C.1HVB&Bcc_2

Illustration of the interaction patterns of the linked molecules with 1HVB. Panel A shows the docking pose of 1HVB and Bcc_2 complex. The proposed binding poses between Bcc_1/ Bcc_2 with 1HVB are shown in panels B/ C, respectively. All polar contacts are shown as green dashed line.

Predicted binding conformation of Bcc_1 and Bcc_2 in binding pocket. The position of the yellow circle represents the core binding sites of beta-lactam antibiotics, which including residues Ser62/ Thr301 and Thr299.

1HVB&Bcc_1         1HVB&Bcc_2

Biological test results of Bcc_1 and Bcc_2.

Red circles indicate the Bcc_1 and Bcc_2, E7 was Staphylococcus aureus. The two hits have been identified significant biological activity against Staphylococcus aureus and the biological test results show good agreement.with molecular dynamics results.

Bcc_1 and Bcc_2 against Staphylococcus aureus

l Virtual screening is an effective method to lead discovery of protein-targeted small molecules.

l Protein targeted  small molecule virtual screening platform can  provide  effective virtual screening service.

l Two hits have been identified significant biological activity against Staphylococcus aureus, and may be considered as potential drug candidates.