To separate and optimize the bioactive fraction of Hemidesmus indicus as an
antimicrobial lead using in silico QSAR model development.
Hemidesmus indicus was extracted by soxhalation. The crude extract is fractionated using solvents
of different polarity and assessed for its antimicrobial activity. The bioactive fraction is further
analysed by GC-MS to analyse the constituents. These moieties were studied for their molecular
interaction using CoMFA based QSAR model development.
The bioactive fraction found to have antibacterial and antifungal activities. GC-MS revealed the
presence of eicosane, pthalic acid, oleanen 3 -yl acetate and substituted alkanes. Force field
analysis followed by simulation revealed that pthalic acid was found to have interaction with the
Thus the integration of activity guided fractionation with cheminformatics may reveal the putative
leads in drug design. Pthalic acid analogues can thus be optimized further by subjecting to
preclinical drug studies.