A Review on Quantitative Structure-Activity and Relationships (QSAR) Methods
Downloads
QSAR is an analytical application that can be used to interpret the quantitative relationship between the biological activities of a particular molecule and its structure. The product of QSAR will then produce useful equations, images or models in either 2D or 3D form that would relate their biological responses or physical properties to their molecular structure. Hologram QSAR (HQSAR) uses molecular holograms and PLS to generate fragment-based structure-activity relationships. Unlike other 3D-QSAR methods, HQSAR does not require alignment of molecules, allowing automated analysis of very large data sets. CoMFA can be applied, as it often is, when the 3D structure of the receptor is unknown. To apply CoMFA, all that is needed are the activities and the 3D structures of the molecules. Comparative Molecular Similarity Indices Analysis (CoMSIA) is known as one of the newer 3D QSAR methodology. This technique is most commonly used in drug discovery to find the common features that are important in binding to the relevant biological receptor. The partial least squares (PLS) method was used to explore a linear correlation between the CoMFA and CoMSIA fields and the biological activity values.
Downloads
Wiley MR, Weir LC and Briggs S., “Structure-Based Design of Potent, Amidine- Derived Inhibitors of Factor Xa: Evaluation of Selectivity, Anticoagulant Activity, and Antithrombotic Activity”, J. Med. Chem., 2000, 43, 883-899.
Grimmett MR, Imidazole and Benzimidazole synthesis, Academic Press Publishing Harcourt Brace & Company, 1997, pp 85.
Tanaka A, Terasawa T and Takasugi H, “Identification and Structure-Activity Relationships of a Novel Series of N-Alkyl-N-(heteroaryl-substituted benzyl)-N'-arylureas”, J. Med. Chem., 1998, 41, 2390-2410.
Kukarni S.K., Hand Book of Experimental Pharmacology,3rd Edn, Vallabh Prakashan,2007, pp.148-150
Vogel Wolfgang H., Scholkens Berhward A., Drug Discovery and Evaluation; Pharmacological Assays, 2nd Edn , March 2002, pp. 869-870.
Ghangale G. R, Mahale Tushar and Jadhav N.D, “Evaluation of Antiulcer Activity of Ocimum Sanctum in Rats”, Veterinary World, December , 2009,2(12),pp. 465-466
Nitin Dubey and Nidhi Dubey, “Antiulcer Activity of a Traditional Pearl Preparation: Mukta Bhasm.” Research J. Pharm. and Tech..April.-June, 2009,2(2),287-290.
G.Vinothaposhan and K.Sundar, “Anti-ulcer activity of Mimosa pudica leaves against gastric ulcer in rats”, Research Journal of Pharmaceutical, Biological and Chemical Sciences(RJPBCS), October – December, 2010, 1(4),pp. 606-611
Dinesh Kumar Patidar , “Anti-Ulcer Activity Of Aqueous Extract Of Murraya Koenigii In Albino Rats”, International Journal of Pharma and Bio Sciences , Jan-Mar 2011,2(1),pp.524-529
Irini, A; Doytchinova; Darren R. Flower Edward Jenner Institute for Vaccine Research, Compton, Berkshire,U.K. ; Journal of Computer-Aided Molecular Design. 2002, 16, 535–544.
Giraud F, Guillon R, Logé C, Pagniez F, Picot C, Borgne ML, et al. Synthesis and structure-activity relationships of 2-phenyl-1-[pyridinyl- and piperidinylmethyl) amino] -3-(1H-1,2,4-triazol-1-yl) propan-2-ols as antifungal agents. Bioorgan Med Chem Lett. 2009;19:301–304.
Masubuchi M, Ebiike H, Kawasaki KI, Sogabe S, Morikami K, Shiratori Y, et al. Synthesis and biological activities of benzofuran antifungal agents targeting fungal N-myristoyltransferase. Bioorgan Med Chem. 2003;11:4463–4478.
Andriole VT. Current and future antifungal therapy: New targets for antifungal therapy. Int J Antimicrob Ag. 2000;16:317–321.
De Pauw BE. New antifungal agents and preparations. Int J Antimicrob Ag. 2000;16:147–150.
Andriole VT. Current and future antifungal therapy: New targets for antifungal agents. J Antimicrob Chemoth. 1999;44:151–162.
Khalafi-Nezhad A, Soltani Rad MN, Mohabatkar H, Asrari Z, Hemmateenejad B. Design, synthesis, antibacterial and QSAR studies of benzimidazole and imidazole chloroaryloxyalkyl derivatives. Bioorgan Med Chem. 2005;13:1931–1938.
Arjmand F, Mohani B, Ahmad S. Synthesis, antibacterial, antifungal activity and interaction of CT-DNA with a new benzimidazole derived Cu (II) complex. Eur J Med Chem. 2005;40:1103–1110.
Khabnadideha S, Rezaeia Z, Khalafi-Nezhadb A, Pakshirc K, Heirana MJ, Shobeiria H. Design and synthesis of 2-methyl and 2-methyl-4-nitro imidazole derivatives as antifungal agents. Iran J Pharm Sci. 2009;5:31–36.
Copyright (c) 2022 International Journal of Scientific Research and Management
This work is licensed under a Creative Commons Attribution 4.0 International License.
