Identification of Lutzomyia longipalpis Odorant Binding Protein Modulators by Comparative Modeling, Hierarchical Virtual Screening, and Molecular Dynamics

Table 2

Top virtual hits selected from structure-based virtual screening.

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Top-ranked 1 (ZINC ID: 000040165350 PubChem annotation ID: 53480942 ) grid score energy: −98.73 KJ/mol

Top-ranked 2 (ZINC ID: 000040165373 PubChem annotation ID: 52925143 ) grid score energy: −97.82 KJ/mol

Top-ranked 3 (ZINC ID: 000040164463 PubChem annotation ID: 5283562; 11454491; 194606 ) grid score energy: −97.42 KJ/mol

Top-ranked 4 (ZINC ID: 000040165351 PubChem annotation ID: 53480943 ) grid score energy: −96.64 KJ/mol

Top-ranked 5 (ZINC ID: 000040165341 PubChem annotation ID: 53480932) grid score energy: −96.21 KJ/mol

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