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Current Trends in <strong>Biotechnology</strong> <strong>and</strong> <strong>Pharmacy</strong>Vol. 5 (1) 1038-1042 January 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)Extraction, Isolation, Molecular Modeling <strong>and</strong> Optimization <strong>of</strong>Antimicrobial Agents from Cori<strong>and</strong>rum sativumK. Venkateswara Swamy 1 , Supriya Kore 2 , Rachna P<strong>and</strong>ey 2 ,Madhukar Khetmalas 2*1Department <strong>of</strong> Bioinformatics <strong>and</strong> Computer Science, Dr. D. Y. Patil <strong>Biotechnology</strong> <strong>and</strong> Bioinformatics Institute,Pune, India2Department <strong>of</strong> Molecular Biology, Genetics <strong>and</strong> Pharmacology, Dr. D. Y. Patil <strong>Biotechnology</strong> <strong>and</strong> BioinformaticsInstitute, Pune, India.*For Correspondence - venkateswara.swamy@gmail.com1038AbstractDuring the recent years the identification<strong>of</strong> active biomolecules against microbial/viralpathogen are becoming increasingly important,particularly from the medicinal plants. The CCl 4fraction <strong>of</strong> Cori<strong>and</strong>rum sativum was testedagainst nine bacterial strains (Bacillus subtilis,Staphylococcus aureus, Staphylococcusepidermidis, Enterococcus faecalis,Escherichia coli, Klebsiella pneumonia,Pseudomonas aeruginosa, Erwinia sp, Proteusvulgaris) <strong>and</strong> one fungal strain (C<strong>and</strong>idaalbicans) to determine antimicrobial activity. TheCCl 4extract <strong>of</strong> C. sativum (analyzed using GC/MS) showed eight compounds based on retentiontime <strong>and</strong> physico chemical properties. All thecompounds were modeled <strong>and</strong> optimized withVlifeMDS TM s<strong>of</strong>tware under specifiedparameters. These molecules will be moreimportant to design for best antibacterial agentsbased on computational tools.Key words: C. sativum, antimicrobial activity,antimicrobial agents, molecular modeling <strong>and</strong>optimization, VlifeMDSIntroductionThe need for new antimicrobial agents isgreater than ever because <strong>of</strong> the emergence <strong>of</strong>multidrug resistance in common pathogens, therapid emergence <strong>of</strong> new infections, <strong>and</strong> thepotential for use <strong>of</strong> multidrug-resistant agents inbioweapons (1). Evaluation <strong>of</strong> syntheticcompounds <strong>and</strong> natural products for potentialantimicrobial activity continues to be an importantstrategy for the initial identification <strong>of</strong> new drugswith possible clinical values (2, 12).Plants are rich in a wide variety <strong>of</strong> secondarymetabolites, such as tannins, terpenoids, alkaloids,<strong>and</strong> flavonoids, which have been found in vitroto have antimicrobial properties (3). Despiteincreasing antimicrobial resistance <strong>and</strong> multipledrug resistance in clinical isolates <strong>of</strong> both Grampositive<strong>and</strong> Gram-negative bacteria, there arefew novel antimicrobial agents in development.The few new agents that have been recentlylicensed have tended to have narrow spectra <strong>of</strong>activity, focused on Gram-positive pathogens,especially methicillin-resistant Staphylococcusaureus (MRSA)(4). Chemical principles fromnatural sources have become much simpler <strong>and</strong>have contributed significantly to the development<strong>of</strong> new drugs from medicinal plants (4). Vital plantextracts are playing an important role inantimicrobial activity against pathogenic bacteria<strong>and</strong> fungal diseases (5). Today, there are at least120 distinct chemical substances derived fromplants that are considered as important drugscurrently in use in one or more countries in theMolecular Modeling <strong>of</strong> Antimicrobial Agents from Cori<strong>and</strong>rum sativum