During the recent years the identification of active biomolecules against microbial/viral pathogen are  becoming increasingly important, particularly from the medicinal plants. The CCl4 fraction of Coriandrum sativum was tested against nine bacterial strains (Bacillus subtilis, Staphylococcus aureus, Staphylococcus epidermidis, Enterococcus faecalis, Escherichia coli, Klebsiella pneumonia, Pseudomonas aeruginosa, Erwinia sp, Proteus vulgaris) and one fungal strain (Candida albicans) to determine antimicrobial activity. The CCl4 extract of C. sativum (analyzed using GC/MS) showed eight compounds based on retention time and physico chemical properties. All the compounds were modeled and optimized with VlifeMDSTM software under specified parameters. These molecules will be more important to design for best antibacterial agents based on computational tools.