Medicinal plants are the basic source of medicinal compounds traditionally used for the
treatment of human diseases. Calotropis gigantea is a medicinal plant belonging to the family of
Apocynaceae in the plant kingdom and subfamily Asclepiadaceae usually bearing multiple medicinal
properties to cure a variety of diseases.
Background: The Peptide Mass Fingerprinting (PMF) identifies the proteins from a reference protein
database by comparing the amino acid sequence that is previously stored in the database and
Objective: The purpose of the study is to identify the peptides having anti-cancerous properties by
in silico peptide mass fingerprinting.
Methods: The calculation of in silico peptide masses is done through the ExPASy PeptideMass and
these masses are used to identify the peptides from the MASCOT online server. Anticancer probability
is calculated by iACP server, docking of active peptides is done by CABS-dock the server.
Results: The anti-cancer peptides are identified with the MASCOT peptide mass fingerprinting
server, the identified peptides are screened and only the anti-cancer are selected. De-novo peptide
structure prediction is used for 3D structure prediction by PEP-FOLD 3 server. The docking results
confirm strong bonding with the interacting amino acids of the receptor protein of breast cancer
BRCA1 which shows the best peptide binding to the active chain, the human leukemia protein
docking with peptides shows the accurate binding.
Conclusion: These peptides are stable and functional and are the best way for the treatment of cancer
and many other deadly diseases.