Lablab purpureus from
the Fabaceae
family has been reported to have antiviral properties and used in
traditional medical systems like ayurveda and Chinese medicine and
has been employed to treat a variety of illnesses including cholera,
food poisoning, diarrhea, and phlegmatic diseases. The bovine alphaherpesvirus-1
(BoHV-1) is notorious for causing significant harm to the veterinary
and agriculture industries. The removal of the contagious BoHV-1 from
host organs, particularly in those reservoir creatures, has required
the use of antiviral drugs that target infected cells. This study
developed LP-CuO NPs from methanolic crude extracts, and FTIR, SEM,
and EDX analyses were used to confirm their formation. SEM analysis
revealed that the LP-CuO NPs had a spherical shape with particle sizes
between 22 and 30 nm. Energy-dispersive X-ray pattern analysis revealed
the presence of only copper and oxide ions. By preventing viral cytopathic
effects in the Madin–Darby bovine kidney cell line, the methanolic
extract of Lablab purpureus and LP-CuO
NPs demonstrated a remarkable dose-dependent anti-BoHV-1 action in
vitro. Furthermore, molecular docking and molecular dynamics simulation
studies of bio-actives from Lablab purpureus against the BoHV-1 viral envelope glycoprotein disclosed effective
interactions between all phytochemicals and the protein, although
kievitone was found to have the highest binding affinity, with the
greatest number of interactions, which was also validated with molecular
dynamics simulation studies. Understanding the chemical reactivity
qualities of the four ligands was taken into consideration facilitated
by the global and local descriptors, which aimed to predict the chemical
reactivity descriptors of the studied molecules through the conceptual
DFT methodology, which, along with ADMET finding, support the in vitro
and in silico results.