A computational prediction of SARS-CoV-2 structural protein inhibitors from <i>Azadirachta indica</i> (Neem)
Subhomoi Borkotoky, Manidipa Banerjee
Abstract
or Neem) were virtually screened against these two proteins and further analyzed with molecular dynamics simulations, which resulted in the identification of a few common compounds with strong binding to both structural proteins. The compounds bind to biologically critical regions of M and E, indicating their potential to inhibit the functionality of these components. We hope that our computational approach may result in the identification of effective inhibitors of SARS-CoV-2 assembly.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AzadirachtaDocking (animal)Virtual screeningIn silicoCoronavirusDrugDrug repositioningSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Severe acute respiratory syndromeDrug discoveryBiologyCoronavirus disease 2019 (COVID-19)Computational biologyPharmacologyChemistryMedicineBioinformaticsTraditional medicineBiochemistryVeterinary medicineGeneInfectious disease (medical specialty)DiseasePathologyComputational Drug Discovery MethodsInsect Pest Control StrategiesInsect Resistance and Genetics