In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions
Aso Hameed Hasan, Narmin Hamaamin Hussen, Sonam Shakya, Joazaizulfazli Jamalis, Mohammad Rizki Fadhil Pratama, Subhash Chander, Harsha Kharkwal, Sankaranarayanan Murugesan
Topics & Concepts
Docking (animal)Computational biologyIn silicoMolecular dynamicsChemistryDrug discoveryDrugPharmacologyBiologyBiochemistryComputational chemistryGeneMedicineNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity