Investigation of the anti-leishmanial potential of triazole-linked carvacrol–coumarin derivatives: a docking, molecular dynamics, MM/GBSA toxicity approach
Caio Henrique Alexandre Roberto, Damião Sampaio de Sousa, Francisco Rogênio da Silva Mendes, Lorena Mayana Beserra de Oliveira, Alexandre Magno Rodrigues Teixeira, Hélcio Silva dos Santos, Emmanuel Silva Marinho
Topics & Concepts
PharmacophoreChemistryCoumarinIn silicoVirtual screeningNatural productDocking (animal)StereochemistryLeishmaniaEnzymeLigand (biochemistry)CarvacrolBiochemistryCombinatorial chemistryOrganic chemistryReceptorAntimicrobialMedicineWorld Wide WebComputer scienceGeneNursingParasite hostingResearch on Leishmaniasis StudiesTrypanosoma species research and implicationsSynthesis and Biological Evaluation