Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations
Tan Thanh, Phuc Gia Nguyen, Minh-Tri Le, Thanh‐Dao Tran, Phuong Nguyen Hoai Huynh, Dieu-Thuong Thi Trinh, Quoc‐Thai Nguyen, Khac‐Minh Thai
Topics & Concepts
Virtual screeningPharmacophoreMolecular dynamicsProtein Data Bank (RCSB PDB)Computational biologyBinding affinitiesDrug discoveryChemistryReceptorDocking (animal)Small moleculeDrugPharmacologyBiochemistryBiologyMedicineComputational chemistryNursingIL-33, ST2, and ILC PathwaysEosinophilic EsophagitisAsthma and respiratory diseases