Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2
Rohitash Yadav, Shazia Hasan, Sumit Kumar Mahato, İsmail Çeli̇k, Y. Sheena Mary, Ashish Kumar, Puneet Dhamija, Ambika Sharma, Neha Choudhary, Pankaj Kumar Chaudhary, Ankita Singh Kushwah, Jitendra Kumar Chaudhary
Topics & Concepts
Docking (animal)Molecular dynamicsIn silicoChemistryComputational biologyDrugChrysinBiophysicsComputational chemistryBiochemistryPharmacologyBiologyGeneMedicineFlavonoidNursingAntioxidantComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchDiverse Scientific Research Studies