Current Chinese Chemistry | 2021
Pharmacophore Based QSAR Modelling of Natural Leads in Antimicrobial Drug Design
Abstract
\n\nTo separate and optimize the bioactive fraction of Hemidesmus indicus as an\nantimicrobial lead using in silico QSAR model development.\n\n\n\nHemidesmus indicus was extracted by soxhalation. The crude extract is fractionated using solvents\nof different polarity and assessed for its antimicrobial activity. The bioactive fraction is further\nanalysed by GC-MS to analyse the constituents. These moieties were studied for their molecular\ninteraction using CoMFA based QSAR model development.\n\n\n\nThe bioactive fraction found to have antibacterial and antifungal activities. GC-MS revealed the\npresence of eicosane, pthalic acid, oleanen 3 -yl acetate and substituted alkanes. Force field\nanalysis followed by simulation revealed that pthalic acid was found to have interaction with the\nreceptors.\n\n\n\nThus the integration of activity guided fractionation with cheminformatics may reveal the putative\nleads in drug design. Pthalic acid analogues can thus be optimized further by subjecting to\npreclinical drug studies.\n