Preliminary evaluation of Lablab purpureus phytochemicals for anti-BoHV-1 activity using in vitro and in silico approaches

Abstract

Lablabpurpureusfrom the Fabaceaefamily has been reportedto haveantiviralpropertiesand used in traditionalmedicalsystemslike ayurvedaand Chinesemedicineand has been employedto treat a variety of illnessesincludingcholera,foodpoisoning,diarrhea,and phlegmaticdiseases.The bovine alphaherpesvirus-1(BoHV-1)isnotoriousfor causingsignificantharm to the veterinaryand agricultureindustries.Theremovalof the contagiousBoHV-1from host organs,particularlyin those reservoircreatures,has requiredthe use of antiviraldrugs that target infectedcells. This studydevelopedLP-CuONPs from methanoliccrude extracts,and FTIR, SEM, and EDXanalyseswere used to confirmtheir formation.SEM analysisrevealedthat the LP-CuONPshad a sphericalshape with particlesizes between22 and 30 nm. Energy-dispersiveX-raypatternanalysisrevealedthe presenceof only copper and oxide ions. By preventingviralcytopathiceffects in the Madin−Darbybovine kidney cell line, the methanolicextract ofLablabpurpureusand LP-CuONPs demonstrateda remarkabledose-dependentanti-BoHV-1actionin vitro. Furthermore,moleculardockingand moleculardynamicssimulationstudiesof bio-activesfromLablabpurpureusagainstthe BoHV-1viral envelopeglycoproteindisclosedeffectiveinteractionsbetweenall phytochemicalsand the protein,althoughkievitonewas found to have the highestbindingaffinity,with thegreatestnumberof interactions,which was also validatedwith moleculardynamicssimulationstudies.Understandingthe chemicalreactivityqualitiesof the four ligandswas taken into considerationfacilitatedby the global and local descriptors,which aimed topredictthe chemicalreactivitydescriptorsof the studiedmoleculesthroughthe conceptualDFT methodology,which, along withADMETfinding,supportthe in vitro and in silico results.