Homology Modeling of Leishmanolysin (gp63) from <i>Leishmania panamensis</i> and Molecular Docking of Flavonoids
Jairo Mercado‐Camargo, Leonor Cervantes-Ceballos, Ricardo Vivas‐Reyes, Alessandro Pedretti, María Luisa Serrano, Harold Gómez–Estrada
Abstract
employing a homology modeling approach. The 3D structure prediction was performed using the SWISS-MODEL web server. The tools PROCHECK, Molprobyty, and Verify3D were used to check the quality of the model, indicating that they are reliable. Best docking configurations were identified applying AutoDock Vina in PyRx 0.8 to obtain a potential antileishmanial activity. Biflavonoids such as lanaroflavone, podocarpusflavone A, amentoflavone, and podocarpusflavone B showed good scores among these molecules. Lanaroflavone appears to be the most suitable compound from binding affinity calculations.
Topics & Concepts
Homology modelingLeishmaniaBiologyIn silicoMicrobiologyComputational biologyDocking (animal)UniProtLeishmaniasisAmastigoteProteaseBiochemistryGeneEnzymeParasite hostingGeneticsMedicineNursingWorld Wide WebComputer scienceResearch on Leishmaniasis StudiesPhytochemical compounds biological activitiesPhytochemistry and Bioactivity Studies