Abstract

IN SILICO EVALUATION OF TRYPSIN INHIBITOR WITH ANTIPROLIFERATIVE AND ANTIFUNGAL PROPERTIES FROM TESTA OF C. LANATUS

Sreenu Barla and Dowluru Svgk Kaladhar,*

ABSTRACT

In silico evaluation with antifungal and antiproliferative activities are important to understand the medical properties in testa of C lanatus. The peptide that was isolated and purified from testa of C. lanatus was shown a relationship with trypsin inhibitor of S. griseus based on UPGMA method. There are two serine, two threonine and one tyrosine predicted phosphorylation sites for activation of inhibition based on NetPhos server. The QSAR properties were shown good Hydration and LogP properties. The Mass predicted by the software was shown as 3298 amu. The purified CLTI peptide with Chymotrypsin shows the total interaction energy, Etot as -463.86 kCal/mole. The purified CLTI peptide with Protease K shows the total interaction energy as -292.24 kcal/mole. The purified CLTI peptide with Trypsin shows the total interaction energy as -633.56 kcal/mole. The STI peptide with Chymotrypsin, Protease K and Trypsin shows the total interaction energy, Etot as -604.68 kCal/mole, -594.17 kCal/mole and -635.85 kCal/mole respectively. Both the peptides was shown good trypsin inhibitory activities. The docking studies were shown good binding interactions of CLTI when compared with Standard antibiotic (Flucanozole). in silico studies was shown anticancer activity with breast cancer associated proteins like AGR2, BRCA1, BRCA2, GMPR2 and PPAR as well as Liver cancer associated proteins like DKK2, WIF and CHOP.

Keywords: in silico evaluation, protease inhibition, antifungal, antiproliferative activity