Exploring the Lead Compounds for Zika Virus NS2B-NS3 Protein: an e-Pharmacophore-Based Approach

摘要: The rapid spread of the Zika virus and its association with abnormal brain development constitute a global health emergency. With continuing mosquito vector, exposure is expected to accelerate in coming years. Despite number efforts, there still no proper vaccine or medicine combat this virus. Of note, NS2B-NS3 protein proven be potential target for therapeutics. Hence, e-pharmacophore-based drug design strategy was employed identify potent inhibitors from ASINEX database consisting 467,802 molecules. A 3D e-pharmacophore model generated using PHASE module Schrodinger Suite. consists one hydrogen bond acceptor (A), two donors (D), aromatic rings (R), ADDRR. further evaluated ability screen actives enrichment analysis. Subsequently, high-throughput virtual screening protocol employed, resultant hit molecules were also examined binding free energies ADME properties Prime MM-GBSA Qikprop packages, respectively. Finally, screened molecule subjected molecular dynamics simulation examine stability. Overall, results our analysis suggest that compound BAS 19192837 could inhibitor It noteworthy mention are good agreement literature evidences. We hope result immense importance designing near future.