Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins
Chinmayi Joshi, Armi M Chaudhari, Chaitanya G. Joshi, Madhvi Joshi, Snehal Bagatharia
Abstract
comparison of the various formulations determined that Pathyadi kwath, Sanjeevani vati, Yashtimadhu, Tribhuvan Keeratiras, and Septillin were more effective than Samshamni vati, AYUSH-64, and Trikatu. Polyherbal formulations having anti-COVID-19 potential can be used for the treatment with adequate monitoring. New formulations may also be developed for systematic trials based on ranking from these studies.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoDocking (animal)Binding affinitiesRepurposingComputational biologyChemistryPharmacophoreDrug repositioningMolecular dynamicsPharmacologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)AutoDockBiochemistryTraditional medicineCoronavirus disease 2019 (COVID-19)BiologyReceptorDrugMedicineComputational chemistryGeneNursingEcologyPathologyDiseaseInfectious disease (medical specialty)Pharmacological Effects of Natural CompoundsComputational Drug Discovery MethodsPhytochemicals and Medicinal Plants