Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters
Halima Hajji, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Aziz Ajana, Nada Alsakhen, Mohammed Bouachrıne
Topics & Concepts
Lipinski's rule of fiveDocking (animal)ProteasesChemistryProteaseProtein Data Bank (RCSB PDB)Computational biologyMolecular dynamicsDrug discoveryStereochemistryCombinatorial chemistryTraditional medicineBiochemistryBiologyEnzymeComputational chemistryMedicineIn silicoNursingGeneComputational Drug Discovery MethodsDiverse Scientific Research StudiesMedicinal Plant Research