In Silico 3D QSAR Analysis of New Furanones Derivatives as Antibacterial agent
Keywords:3D QSAR; V-Life; Furanones derivative; Anti-bacterial activity
Three-dimensional quantitative structure activity relationship studies were carried out on a series of 21 Furanones derivative to find out the structural requirements for anti-bacterial activity by using Molecular Design Suite (MDS) 3.0.The best predictions were obtained from the model where seventeen compounds were considered in the training set and remaining five compounds in the test set. 3D QSAR approach was developed based on principles of the k-nearest neighbor method combined with various variable selection procedures was used. The kNN-MFA approach was used to generate models for given data set and these models were used to predict the activity of test molecules.
Jones JB, Young JM Carcinogenicity of Lactones III: The Reactions of Unsaturated 4?Lactones with L?Cysteine. Journal of Medicinal Chemistry 1968; 11: 1176.
Dickens F, Jones HEH Further studies on the carcinogenic action of certain lactones and related substances in the rat and mouse. Brit J Cancer1965; 19: 392.
Harry H Wasserman, Frank M Precopio, Tien?Chuan Liu, Studies on the Mucohalic Acids II: The Synthesis of Fused ?? Lactam?thiazolidines Related to Penicillin. J Am Chem Soc 1952; 74 (16): 4093.
Allen CFH, Spangler FW Organic Synthesis, Vol 3. John Wiley and Sons, Inc: New York; 1967.
Taylor GA Organic Synthesis, Vol 4. John Wiley and Sons, Inc: New York; 1964.
Simonis H, Safmony A New Methods in the Chemistry Pyridazones I?phenyl derivative by treating mucobromic acid with hydrazine hydrate or phenyl hydrazine respectively. Bartusch Chem Ges 1905; 38: 2588.
Mowry D T Mucochloric Acid I: Reactions of the Pseudo Acid Group. J Am Chem Soc 1950; 72: 2535.
John T Braunholtz, Keith B Mallion ,Frederick G Mann The structure and properties of certain polycyclic indole? andquinolino?derivatives. Part XIV: Derivatives of 2, 3?dihydro?1? oxo?1H?pyrrolizine. J Chem Soc 1962: 4346.
Zgoda JR, Porter JR A Convenient Microdilution Method for Screening Natural Products against Bacteria and Fungi. Pharm. Biol. 2001; 39: 221
Villanova PA. National Committee for clinical and Laboratory Standards, Methods for dilution antimicrobial susceptibility tests for bacteria. NCCLS Document M7?A4; 1997.
Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
Rogers, D.; Hopfinger, A. J. Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866.
Kubinyi, H. Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-294.
Kubinyi, H. Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution. Quant. Struct.-Act. Relat. 1994, 13, 393-401.
Luke, B. T. Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure- Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 1279-1287.
S. S.; Karplus, M. Evolutionary Optimization in QuantitativeStructure-Activity Relationship: An Application of Genetic Neural Networks. J. Med. Chem. 1996, 39, 1521-1530.
Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli, D.; Valigi, R.; Clementi, S. Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems. Quant. Struct.-Act. Relat. 1993, 12, 9-20.
Cho, S. J.; Tropsha, A. Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results. J. Med. Chem. 1995, 38, 1060-1066.
V-Life Molecular Design Suit 3.0, V-Life Science Technologies Pvt.Ltd.,Baner Road; Pune, Maharashtra, India.www.V.Life.Science.
How to Cite
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Copyright © Author(s) retain the copyright of this article.