Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings
Pramod Avti, Arushi Chauhan, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Hardeep Kaur, Anusuya Bhattacharyya, Subodh Kumar, Ajay Prakash, Saurabh Sharma, Bikash Medhi
Abstract
studies. Therefore, we conclude that Tenofovir and Terlipresssin might also show protease inhibition but are still open to clinical validation in case of SARS-CoV 2 treatment.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Virtual screeningLopinavirProteaseDarunavirNelfinavirProteasesRitonavirDocking (animal)CoronavirusDrug repositioningChemistryComputational biologyDrug discoveryVirologyDrugPharmacologyBiochemistryBiologyMedicineVirusCoronavirus disease 2019 (COVID-19)EnzymeInfectious disease (medical specialty)Viral loadDiseaseAntiretroviral therapyPathologyNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics