Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation
Mouad Mouhsin, Oussama Abchır, Faiçal Sbai El Otmani, Ayoub Ait Oumghar, Mustapha Oubenali, Samir Chtita, Mohamed Mbarki, Ahmed Gamouh
Topics & Concepts
Quantitative structure–activity relationshipMolecular dynamicsDocking (animal)Identification (biology)DrugChemistryComputational biologyCombinatorial chemistryComputational chemistryStereochemistryPharmacologyMedicineBiologyNursingBotanyComputational Drug Discovery MethodsSynthesis and biological activitySynthesis of heterocyclic compounds