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Current Trends in Biotechnology and PharmacyVol. 5 (1) 1038-1042 January 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1041Table 1 . Chemical properties of antimicrobial agents of C. sativum extracted with CCl 4solvent andretention time (RT) of compounds by GC/MS analysis.S. Compound IUPAC name Molecular Molecular heavy H-donor H-acceptor RTNo ID (pubchem) weight formula atom(g/mol) count1. 534429 pentadec-2-yn-1-ol 224.382 C 15H 28O 16 1 1 34.612. 16476 pentadecylbenzene 288.510 C 21H 3621 0 0 36.533 20661 undecan-5-ylbenzene 232.404 C 17H 2817 0 0 36.694 20654 undecan-4-ylbenzene 232.404 C 17H 2817 0 0 37.085 534429 pentadec-2-yn-1-ol 224.382 C 15H 28O 16 1 1 38.486 20656 undecan-2-ylbenzene 232.404 C 17H 2817 0 0 39.337 537071 heptatriacontan-1-ol 536.998 C 37H 76O 38 1 1 60.368 75778 octadecyl hexadecanoate 508.902 C 34H 68O 236 0 2 65.6field optimization feature in VLifeMDS allowsobtaining minimum energy conformation ofmolecules. Almost all the molecules were energyminimized within 50 iterations of 1000 cycles. Theoptimized molecular structure details are listed inthe Table. 2Fig. 3. Effect of CCl 4fraction of C. sativum in theformation of zone of inhibition against eight differentpathogenic bacterial isolates tested. ( Bar heights aremeasured in mm).structures with optimization parameters.Optimization of molecules requires the force filed,which is a functional representation of the energyof a molecular system, as a function of its atomicco-ordinates and expressed in the form of bondedand non-bonded energy terms. The terms in aforce field are parameterized based onexperimental or quantum mechanical data. ForceConclusionMedicinal plant C. sativum has beeninvestigated for the compounds available for thesecondary plant products that may haveantimicrobial activity against pathogenic bacteria.The compounds were analyzed through bondangle, torsion, vander waal’s energies byVifeMDS algorithms.The GC/MS analysis of C. sativum extracthas resulted in compounds that have antimicrobialactivity compounds. Based on the total energyof the compounds the aromatic compounds(pubchem ID 16476, 20661, 20654, and 20566)has less energy as compared to aliphaticcompounds (Pubchem ID 537071 and 75778).These results conclude that compounds can beused to target specific protein in pathogen bacterialsystem to design new drug molecules. Thisanalysis will help to design new antimicrobialagents which contribute for pharmacologicalapplications in future research work.Venkateswara Swamy et al
Current Trends in Biotechnology and PharmacyVol. 5 (1) 1038-1042 January 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1042Table 2. Calculated energy values of antimicrobial agents of C. sativum with Vlife MDS algorithms.S.NoCompound Bond energy Angle energy Torsion energy vwd energy No. of TotalID (kcal/mol) (kcal/mol) (kcal/mol) (kcal/mol) iterations energy(Pubchem)(kcal/mol)Initial final Initial final Initial final Initial final Initial Final1 534429 2.960 1.442 2.429 1.121 0.060 0.031 6.204 5.522 10 11.654 8.11782 16476 3.884 4.144 8.187 2.741 1.154 1.163 16.191 15.353 25 29.416 23.4103 20661 3.810 4.317 7.655 3.322 1.132 1.117 20.007 15.255 48 32.609 24.0204 20654 3.818 4.370 6.047 3.309 1.184 1.223 20.647 15.395 44 31.698 24.3025 20656 3.329 3.702 4.638 2.717 1.135 1.162 20.105 15.901 29 29.210 23.4866 537071 50.293 3.088 0.000 1.946 0.000 0.020 29.732 22.484 6 80.024 27.5397 75778 58.497 3.343 0.000 2.827 0.000 0.023 32.077 24.780 15 90.574 30.972AcknowledgementsThe authors are grateful to Dr. D. Y. PatilVidyapeeth, Pune, India for financial assistanceand completion of the investigation.References1. Brad Spellberg, John, H., Powers,Eric, P., Brass, Loren, G., Miller, John, E.and Edwards Jr. (2004). Trends inAntimicrobial Drug Development:Implications for the Future. Clinical InfectiousDiseases 38: 1279–1286.2 Mishra, P., Lukose, T. and Kashaw, S. K.(2007). Synthesis and antimicrobial evaluationof some novel 2-imino-3-(4'-carboxamidopyridyl)-5-arylidene-4-thiazolidinones andtheir brominated derivatives. Indian J PharmSci 69: 665-668.3. Marjorie, M. C. (1999). Plant products as antimicrobialagents. Clin Microbiol Rev. 12: 564-582.4. French G. L (2008). What’s new and not sonew on the antimicrobial horizon? ClinicalMicrobiology and Infection, 14: 19 – 29.5. Cox, P. and Balick, M. J. (1994). Theethanobotanical approach to drug discovery.Sci American.270 (1): 82 -87.6. Pongsak, R. and Parichat, P. (2010). Potentialof Coriander (Coriandrum sativum) oil as anatural antimicrobial compound in controllingCampylobacter jejuni in raw meat. Bioscien.Biotechnol Biochem 74 9 (1): 31-35.7. Binshan Yi-Zhong Cai, John. D. Brooks, andHarold Corke (2007). The in vitroantibacterialactivity of dietary spice andmedicinal herbs extracts.Int. of FoodMicrobiology 117:112-119.8. Venkatesh, S., Sailaxmi, K., Reddy, B. M. andRamesh, M. (2007) Antimicrobial activity ofHelicteres isora root. Indian J Pharm Sci 69:687-689.9. Saeed, S. and Tariq P. (2007) Antibacterialactivities of Emblica officinails andCoriandrum sativum against Gram negativeand positive urinary pathogens.Pak J.Pharmacol Vol 20 (1): 32-35.10. Nair, R and Chanda, S. (2007). In-vitroantimicrobial activity of Psidium guajavaleaf extracts against clinically importantpathogenic microbial strains Braz.J.Microbiol. 38 (3):452-458.11. Rappe, A, K., Casewit, C J., Colwell, K.S, Goddard III, W. A. and Skiff, W. M.(1992). UFF, a full periodic table force fieldfor molecular mechanics and moleculardynamics simulations. Am. Chem. Soc. 114(25),pp 10024–10035.12. Elizabeth, A., Mazzio, Karam, F. A. andSoliman. (2009). In Vitro screening for thetumoricidal properties of internainal medicinalherbs. Phytother Res. 23 (3): 385-398.Molecular Modeling of Antimicrobial Agents from Coriandrum sativum
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